Mrv0541 05061311532D          

 35 39  0  0  0  0            999 V2000
    3.7903    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    3.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    1.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 20 16  2  0  0  0  0
 21  9  1  0  0  0  0
 22 18  1  0  0  0  0
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 24  2  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
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 25 12  1  0  0  0  0
 25 17  1  0  0  0  0
 25 23  1  0  0  0  0
 26  4  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27  5  1  0  0  0  0
 27 10  1  0  0  0  0
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 27 22  1  0  0  0  0
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 30 20  1  0  0  0  0
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 31 18  2  0  0  0  0
 32 21  1  0  0  0  0
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 34 23  1  0  0  0  0
 35 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033678

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C1(C)CCC1(C)CCC(C)(CC21O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3,23(33)34)17-30(20,26)35/h16,19,21-22,32,35H,8-15,17H2,1-7H3,(H,33,34)

> <INCHI_KEY>
FCVHQYZUEPQNJU-UHFFFAOYSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.6832

> <EXACT_MASS>
486.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.18642825049958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
5.027935731333335

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.773924426473357

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.353529605968222

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351286992301529

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
135.64259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
18alpha-Hydroxyglycyrrhetic acid

> <CAS>
17991-67-2

$$$$