Mrv0541 02241210402D          

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   -0.7244   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4141    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1275    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024514

> <DATABASE_NAME>
chemdb

> <SMILES>
COC12C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CCC1(CO)CCC(C)C(C)C21

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O3/c1-20-9-15-30(19-32)18-17-29(7)28(6)14-10-22-26(3,4)24(33)12-13-27(22,5)23(28)11-16-31(29,34-8)25(30)21(20)2/h11,16,20-23,25,32H,9-10,12-15,17-19H2,1-8H3

> <INCHI_KEY>
SUQFTOPYIBMCAU-UHFFFAOYSA-N

> <FORMULA>
C31H50O3

> <MOLECULAR_WEIGHT>
470.7269

> <EXACT_MASS>
470.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.491267902276675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8a-(hydroxymethyl)-12b-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicen-3-one

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
6.434215112999999

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.915889291075853

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.095579435723302

> <JCHEM_PKA_STRONGEST_BASIC>
-2.756990681632952

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
139.2481

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8a-(hydroxymethyl)-12b-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Momoridcin

$$$$