Mrv0541 02241217532D          

 33 36  0  0  0  0            999 V2000
    3.6850    0.3254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6850   -0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -0.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    0.3254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2560    1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    0.7379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9705    1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841    1.8178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3995    1.5629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3995    0.7379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1841    0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690    1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841    2.6428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8985    3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    3.0553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0420    2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7564    3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696    3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    3.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    1.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -0.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810    2.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
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 10 12  1  0  0  0  0
  1 12  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 26  1  0  0  0  0
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 23 28  1  6  0  0  0
 12 29  1  6  0  0  0
  1 30  1  1  0  0  0
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 16 32  1  1  0  0  0
 15 33  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM032007

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20+,23-,24+,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
QQIOPZFVTIHASB-WUYCRTRWSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.609333189987524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
7.967154075000002

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.087826253912493

> <JCHEM_PKA_STRONGEST_BASIC>
-4.817440235063846

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.11369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
(24S)-Ergost-4-en-3-one

> <CAS>
51014-22-3

$$$$