Mrv0541 02241209202D          

 31 34  0  0  0  0            999 V2000
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   -0.5799   -3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0030   -3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028455

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3

> <INCHI_KEY>
GDKGOXUWEBGZBY-UHFFFAOYSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.62

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.059016085512354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-14-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-one

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.9076630573333326

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.20428950550309

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.49078674737361

> <JCHEM_PKA_STRONGEST_BASIC>
-1.224806155067014

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
123.80279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kryptogenin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Barogenin

> <CAS>
64161-55-3

> <SYNONYMS>
Cryptogenin

$$$$