Mrv0541 02231219222D          

 36 39  0  0  1  0            999 V2000
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   13.1861  -14.5899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.6150  -14.5899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6150  -13.7648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9006  -13.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3295  -15.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0440  -14.5899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0440  -13.7648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3295  -13.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7585  -13.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7585  -12.5273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0440  -12.1148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3295  -12.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5431  -13.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0280  -12.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5431  -12.2724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7981  -11.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2460  -10.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6050  -11.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1570  -11.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9641  -11.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5161  -12.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2190  -10.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2611  -13.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3230  -12.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8447  -11.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0440  -11.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0440  -12.9398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3295  -14.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7585  -15.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6150  -15.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4716  -15.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 23 26  1  0  0  0  0
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  9 30  1  1  0  0  0
  5 31  1  1  0  0  0
 10 32  1  6  0  0  0
  8 33  1  6  0  0  0
  4 34  1  1  0  0  0
  2 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0002126

> <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)CCC(O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C26H46O5/c1-14(5-8-21(29)15(2)27)18-6-7-19-24-20(13-23(31)26(18,19)4)25(3)10-9-17(28)11-16(25)12-22(24)30/h14-24,27-31H,5-13H2,1-4H3/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,25+,26-/m1/s1

> <INCHI_KEY>
UBCPEZWGUOSYHO-JAPSQKQGSA-N

> <FORMULA>
C26H46O5

> <MOLECULAR_WEIGHT>
438.6404

> <EXACT_MASS>
438.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.95067163794801

> <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)-5,6-dihydroxyheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.152297687666665

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.545510638248889

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.041870356724758

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1594347152140162

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
121.43389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002126

> <GENERIC_NAME>
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol

> <SYNONYMS>
27-nor-pentol

$$$$