Mrv0541 05061308202D          

 34 38  0  0  0  0            999 V2000
    2.7676    2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    3.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    4.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    4.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    3.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    4.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    5.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    3.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5262    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    4.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9027    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    6.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    5.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  8  1  0  0  0  0
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 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
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 25 12  1  0  0  0  0
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 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
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 28 18  1  0  0  0  0
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 31 20  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029177

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)=C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)

> <INCHI_KEY>
HJMFZRRKMVZJCX-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.621291623015146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
5.476272001666668

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.627318279193055

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.689896435338418

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15980986383296

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
134.71939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
delta-Maslinic acid

$$$$