Mrv0541 02241204052D          

 30 33  0  0  1  0            999 V2000
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   11.6202   -5.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1194   -5.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057   -5.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6202   -6.2877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.6202   -3.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3347   -6.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0012457

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)C(O)CC[C@@H](C)C1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20?,21?,22?,23?,24-,25?,26+,27-/m1/s1

> <INCHI_KEY>
LFFHZNXDGBQZCO-PXNWSTMDSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.91662461680757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,9R,15R)-9-hydroxy-14-[(2R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
5.062605384666666

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.7789746459014

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.141194679312584

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5185531882308573

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
122.75009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,9R,15R)-9-hydroxy-14-[(2R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012457

> <GENERIC_NAME>
7 alpha,24-Dihydroxy-4-cholesten-3-one

$$$$