Mrv0541 02231219232D          

 37 40  0  0  1  0            999 V2000
   19.4240   -8.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4240   -9.6057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1385  -10.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8530   -9.6057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8530   -8.7807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1385   -8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5674  -10.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2819   -9.6057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2819   -8.7807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5674   -8.3681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   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
   22.2819   -7.1306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5674   -7.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7811   -8.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2660   -7.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7811   -7.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7095  -10.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0827   -6.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0360   -6.5035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5674   -9.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8530   -7.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2819   -7.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0827   -9.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8430   -6.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0979   -5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9049   -5.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1599   -4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9668   -4.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6078   -3.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5438   -7.1087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4840   -5.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9963  -10.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8587  -10.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4570   -5.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0073   -3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2819   -6.3056    0.0000 O   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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 10 21  1  6  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 17 31  1  6  0  0  0
 20 32  1  6  0  0  0
  8 33  1  6  0  0  0
  4 34  1  1  0  0  0
 35 27  1  0  0  0  0
 36 29  1  0  0  0  0
 13 37  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0002157

> <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(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C26H46O6/c1-14(4-7-20(29)22(31)13-27)17-5-6-18-24-19(12-23(32)26(17,18)3)25(2)9-8-16(28)10-15(25)11-21(24)30/h14-24,27-32H,4-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20?,21-,22?,23+,24+,25+,26-/m1/s1

> <INCHI_KEY>
PYLPANOYZCSFOX-UCIVWCSPSA-N

> <FORMULA>
C26H46O6

> <MOLECULAR_WEIGHT>
454.6398

> <EXACT_MASS>
454.329439204

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.903868754133704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.1053877209999994

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.8552470389671

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.33999337442263

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1594347152140242

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
122.97759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
27-norcholestanehexol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002157

> <GENERIC_NAME>
27-Norcholestanehexol

> <SYNONYMS>
27-Norcholestane-3,7,12,24,25,26-hexol

$$$$