Mrv0541 02231218342D          

 37 40  0  0  1  0            999 V2000
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   14.1024   -8.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.8169   -7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2458   -8.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9602   -8.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9602   -7.4605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2458   -7.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6747   -7.0479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6747   -6.2230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9602   -5.8105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2458   -6.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4594   -7.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9443   -6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4594   -5.9680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3879   -8.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7610   -5.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7143   -5.1834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1623   -4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5213   -5.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7762   -4.2273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5832   -4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5313   -6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1811   -5.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9602   -5.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2241   -3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 30  1  1  0  0  0
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M  END
> <DATABASE_ID>
BMDB0000513

> <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)C[C@@H](O)CC(C)(C)O

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

> <INCHI_KEY>
OXSBBBPDYVCAKC-DYGXNTOZSA-N

> <FORMULA>
C27H48O5

> <MOLECULAR_WEIGHT>
452.667

> <EXACT_MASS>
452.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.89994525440921

> <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,4R)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.048265429999999

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.645063029834372

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.929131741707618

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15943482452902014

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
126.33649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,4R)-4,6-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>
BMDB0000513

> <GENERIC_NAME>
5b-Cholestane-3a,7a,12a,23R,25-pentol

> <SYNONYMS>
17-(3,5-dihydroxy-1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,7,12-triol; 5b-Cholestane-3a,7a,12a,23R,25-pentol

$$$$