Mrv0541 02231219252D          

 37 40  0  0  1  0            999 V2000
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   22.9964   -8.3681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9964   -7.5431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   23.7811   -8.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7811   -7.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0002208

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC[C@H](O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h15-24,28-32H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
NHPWQASMMFUHIZ-YBMOUMCLSA-N

> <FORMULA>
C27H48O5

> <MOLECULAR_WEIGHT>
452.667

> <EXACT_MASS>
452.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.74782155153972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.4328743559999992

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.325111730088558

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.849642772256644

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15943471521408192

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
126.07209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002208

> <GENERIC_NAME>
Cholestane-3,7,12,24,25-pentol

> <SYNONYMS>
3alpha,7alpha,12alpha,24S,25-pentahydroxy-5beta-cholestane; 5-beta-Cholestane-3alpha,7alpha,12alpha,24beta,25-pentol; 5beta-cholestane-3alpha,7alpha,12alpha,24S,25-pentol

$$$$