Mrv0541 02231219242D          

 37 40  0  0  1  0            999 V2000
   11.0519  -11.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0519  -12.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7663  -12.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4808  -12.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4808  -11.2486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7663  -10.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1953  -12.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097  -12.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9097  -11.2486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1953  -10.8361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6242  -10.8361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6242  -10.0111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9097   -9.5986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1953  -10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4088  -11.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8938  -10.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4088   -9.7561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6638   -8.9715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1118   -8.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4708   -8.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0228   -9.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8298   -9.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3818   -9.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1888   -9.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1269  -10.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6368   -9.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7409  -10.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7105   -9.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097   -8.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2237   -9.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7105  -11.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6242  -12.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4808  -12.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3374  -12.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1953  -11.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4808  -10.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097  -10.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
 17 30  1  6  0  0  0
 11 31  1  6  0  0  0
  8 32  1  6  0  0  0
  4 33  1  1  0  0  0
  2 34  1  6  0  0  0
 10 35  1  6  0  0  0
  5 36  1  1  0  0  0
  9 37  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0002180

> <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)CCCC(C)(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O5/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h16-24,28-32H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1

> <INCHI_KEY>
XZDHXPDYLPEFQI-FIMPYCPFSA-N

> <FORMULA>
C27H48O5

> <MOLECULAR_WEIGHT>
452.667

> <EXACT_MASS>
452.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.11944453976116

> <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)-6,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.4608679963333326

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.485651631237129

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.038375924904422

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15943471484150906

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
126.25429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6,7-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>
BMDB0002180

> <GENERIC_NAME>
5b-Cholestane-3a,7a,12a,25,26-pentol

> <SYNONYMS>
(3a,5b,7a,12a)-Cholestane-3,7,12,25,26-pentol; 3alpha,7alpha,12alpha,25,27-pentahydroxy-5beta-cholestane; 5beta-cholestane-3alpha,7alpha,12alpha,25,27-pentol

$$$$