Mrv1652304292207462D          

 35 38  0  0  1  0            999 V2000
   -3.7490    3.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    3.2293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6871    2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    2.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5830    3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    3.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    1.9301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0112    1.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    2.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2859    2.5432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0929    2.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5408    1.7586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3613    1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5610    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4189    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    1.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    0.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  1  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  2  0  0  0  0
 22 33  1  6  0  0  0
 21 34  2  0  0  0  0
 17 35  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0085172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(=O)[C@]([H])([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,25+,26+,27+/m1/s1

> <INCHI_KEY>
GDKGOXUWEBGZBY-WQTURIIHSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.59177034664424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15S)-5-hydroxy-14-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-one

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.9076630573333326

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.20428950550309

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.49078674737361

> <JCHEM_PKA_STRONGEST_BASIC>
-1.224806155067014

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
123.80279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15S)-5-hydroxy-14-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0085172

> <GENERIC_NAME>
3,26-Dihydroxycholest-5-ene-16,22-dione

$$$$