Mrv0541 02241211002D          

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    0.0061   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028668

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC2C3(COC22CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C2(C)CC3O)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O4/c1-24(2)14-20-29(22(32)15-24)17-34-30(20)13-9-19-26(5)11-10-21(31)25(3,4)18(26)8-12-27(19,6)28(30,7)16-23(29)33/h18-23,31-33H,8-17H2,1-7H3

> <INCHI_KEY>
ZAWNYVMZQOGILA-UHFFFAOYSA-N

> <FORMULA>
C30H50O4

> <MOLECULAR_WEIGHT>
474.7156

> <EXACT_MASS>
474.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.547750264028856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosane-2,10,22-triol

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.146684562333333

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.915594066667019

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.219282946471303

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349245265833257

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
133.804

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosane-2,10,22-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Priverogenin B

> <CAS>
20054-97-1

$$$$