Mrv0541 01101308302D          

 34 38  0  0  0  0            999 V2000
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   -3.8761    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1616   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7327    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0182    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.7523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3037    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4107    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    1.5774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1252    3.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    2.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8397    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8397    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    0.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    4.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038    3.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030314

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12[C@@H](C)C(=C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,19,21-24,31H,1,9-17H2,2-7H3,(H,32,33)/t19-,21?,22?,23-,24-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
RSYAFUAKPCXDDM-VLFSOLQESA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.11862697476704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-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>
6.57

> <JCHEM_LOGP>
6.234159598666667

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489433291560097

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.717987748389441

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351230935486508

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.47549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Micromeric acid

> <CAS>
22477-85-6

$$$$