Mrv0541 02241207412D          

 34 38  0  0  0  0            999 V2000
   -1.4423   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866   -2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728   -2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033771

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)

> <INCHI_KEY>
NMCMUIZIKSPDCX-UHFFFAOYSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.183409017775034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.927550072000001

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.670589022364336

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.60865638711128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0579671638967847

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
134.31769999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
16-Hydroxy-3-oxo-12-oleanen-28-oic acid

> <CAS>
77625-71-9

$$$$