Mrv0541 05061307542D          

 34 38  0  0  0  0            999 V2000
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921    4.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    4.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 18  1  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 28 11  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 12  1  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 14  1  0  0  0  0
 30 17  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
 32 24  2  0  0  0  0
 33 25  2  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028594

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC(O)\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-23,31H,7-15,17H2,1-6H3,(H,33,34)/b19-16-

> <INCHI_KEY>
WQMAGDSBYCIARL-MNDPQUGUSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.611810772258465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-hydroxy-2-methyl-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}hept-2-enoic acid

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
6.072071617000001

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.88226597102064

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.626817403233501

> <JCHEM_PKA_STRONGEST_BASIC>
-2.880264022013159

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
134.44359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-hydroxy-2-methyl-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
23-Hydroxy-3-oxocycloart-24-en-26-oic acid

$$$$