Mrv1652306031609192D          

 36 39  0  0  0  0            999 V2000
    6.0301    4.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6543    9.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    9.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    5.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    4.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    4.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    5.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    6.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    4.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982    8.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4462    7.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363    9.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773    8.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    6.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157    4.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1023    9.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    9.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433    8.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157    5.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    6.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    7.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    8.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901    5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    4.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    7.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    5.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3572    8.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564    9.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450    4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    3.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    4.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2953    9.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    8.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16  7  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 16  1  0  0  0  0
 22  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 10  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  4  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29  5  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 29 25  1  0  0  0  0
 30 17  2  0  0  0  0
 31 18  2  0  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34  6  1  0  0  0  0
 34 26  1  0  0  0  0
 35 17  1  0  0  0  0
 35 20  1  0  0  0  0
 36 18  1  0  0  0  0
 36 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045474

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CCC(C)C1CCC2C3C(CC4CC(CCC4(C)C3CC(=O)C12C)OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3

> <INCHI_KEY>
GVIZCQOBODPSLY-UHFFFAOYSA-N

> <FORMULA>
C29H44O7

> <MOLECULAR_WEIGHT>
504.664

> <EXACT_MASS>
504.308703757

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.41780776424754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-[5,9-bis(acetyloxy)-2,15-dimethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
4.074167038999999

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.728295971870036

> <JCHEM_PKA_STRONGEST_BASIC>
-6.486933654650835

> <JCHEM_POLAR_SURFACE_AREA>
95.97000000000001

> <JCHEM_REFRACTIVITY>
133.03909999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[5,9-bis(acetyloxy)-2,15-dimethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
methyl 3-α,7-α-diacetoxy-12-oxo-5-β-cholan-24-oate

> <CAS>
28535-81-1

$$$$