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Showing structure for CHEM025815: 24-Methyl-25(27)-dehydrocycloartanol
71744615 -OEChem-03242318593D 84 88 0 1 0 0 0 0 0999 V2000 -6.0784 1.8465 0.7901 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0092 0.4485 -0.0098 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5284 0.5492 -0.3154 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9870 0.9866 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 -0.9420 0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3630 -0.7277 -0.4263 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0991 -1.0334 -0.0282 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0895 1.4731 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 0.2405 0.5163 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0293 1.6493 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 -2.0834 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7022 -1.9569 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 1.4532 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8620 -0.4826 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -0.1688 0.3727 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8692 -2.1522 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5336 1.5491 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2989 0.9858 -0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3291 -1.6613 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2910 -1.2878 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 0.5648 2.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 0.6523 1.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7531 -1.4413 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1302 -0.7952 1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 0.0849 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 2.1278 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2288 0.0368 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6241 -0.5818 -0.7924 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8858 -0.7275 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7544 0.1832 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9864 1.6173 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5330 -0.4066 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 0.3873 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 2.0457 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 -1.0613 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3705 -0.9481 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 2.4912 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 1.3316 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 1.5973 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 2.6374 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8541 -3.0485 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -2.0778 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2496 -2.8629 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -1.9031 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 1.5107 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 2.3895 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5666 -0.0971 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -3.1231 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 -2.3014 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9055 2.5488 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7059 0.9184 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3755 1.0175 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7118 -1.8212 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 -2.2373 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -0.5858 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 -1.2412 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 -2.2928 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -0.2576 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 0.7815 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 1.4518 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 0.5784 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8119 -1.3146 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4972 -2.4899 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 -1.2586 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1589 -0.5316 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4595 -0.2408 2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0091 -1.8617 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3782 2.7369 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4687 0.6943 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 -0.9228 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 2.2630 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 2.6411 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 2.6633 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 1.0448 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -0.5664 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5942 -1.6013 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 -1.4021 -2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8165 0.2334 -2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8802 -1.1471 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2121 1.6990 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 2.0581 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1052 2.2271 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3802 -1.4401 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3414 0.1300 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 68 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 35 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 27 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 28 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71744615 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 21 10 20 19 24 23 14 13 15 12 8 17 2 6 18 7 16 22 9 1 4 5 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 0.09 18 0.28 2 -0.19 28 0.14 3 -0.19 30 -0.28 31 0.14 32 -0.3 33 0.1 34 0.1 4 -0.2 5 0.09 6 0.09 68 0.4 8 0.09 83 0.15 84 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 26 hydrophobe 1 29 hydrophobe 3 14 23 24 hydrophobe 5 22 25 27 28 30 hydrophobe 5 7 9 15 16 19 rings 6 2 5 7 8 9 13 rings 6 3 6 10 14 17 18 rings 7 2 3 4 5 6 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0446BC6700000003 > <PUBCHEM_MMFF94_ENERGY> 131.4532 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.859 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17603866672593803289 10076449 9 18343024418984116465 10670039 82 18261105257817579997 11135926 11 18113890546616192434 11315181 36 18131071549628828233 11578080 2 17024851677047496423 12011746 2 18343015584315477117 12166972 35 18412263968952432769 12236239 1 16950561064829359555 13533116 47 15482674546980087678 13782708 43 17846213431638032847 13914758 101 14548744988810422698 14251764 18 18408039620067168154 14294032 229 18042968675370927156 14849402 71 15430616033625588398 14856354 85 17749394801546432999 15021287 119 14476961220475852651 15131766 46 13408517449770011182 15183329 4 18343308050788673018 15198563 99 17631741456858867368 15849732 13 18259985989983353100 17980427 23 16805327652565097543 18608769 82 18334576866921693154 18681886 176 18271517684466535849 19611394 137 17459204030548002937 20105231 36 18340217344229421099 21033648 29 18269535235770627033 21150785 3 18412545427323442486 21267235 1 18337391638765009835 21792961 116 18342460314444355570 22224240 67 13984662564388131240 23559900 14 18202277043909732184 23569943 247 17557440790628608758 23576562 1 18189621725382901444 249057 3 18342174492285449540 3009799 131 17918275351150431274 335352 9 18411415137348165317 3383291 50 18060699515712482734 350125 39 18410008819042423512 3545911 37 18411134740661602851 4073 2 17821450166216786346 4325135 7 17458343035264608390 504579 68 18261662766347955599 5104073 3 18262231132824531291 5265222 85 18337673117519775150 59755656 215 18413389821904441134 6669772 16 18131354072826252638 > <PUBCHEM_SHAPE_MULTIPOLES> 652.68 21.72 2.06 1.47 26.55 0.05 0.19 -2.23 4.09 -1.44 0.1 0.63 -0.04 0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 1370.3 > <PUBCHEM_SHAPE_VOLUME> 368.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025815: 24-Methyl-25(27)-dehydrocycloartanol
