Mrv0541 05061308202D          

 37 41  0  0  0  0            999 V2000
    2.3745    4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    2.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758   -1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    4.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758   -2.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -2.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    2.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 13  1  0  0  0  0
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 19 17  1  0  0  0  0
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 26 13  1  0  0  0  0
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 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029184

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h24-26H,10-20H2,1-9H3

> <INCHI_KEY>
VNBZCSKDIGCTNO-UHFFFAOYSA-N

> <FORMULA>
C33H52O4

> <MOLECULAR_WEIGHT>
512.7636

> <EXACT_MASS>
512.386560152

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
61.663634915152905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10-(acetyloxy)-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-carboxylate

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
7.1381950750000005

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7705281123474

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
147.27849999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl 3b-hydroxy-13(18)-oleanen-28-oate

$$$$