3032833
  Mrv1652303262014182D          

 28 31  0  0  1  0            999 V2000
    7.0685    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435    0.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -2.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5414    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8269   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1125   -0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3617   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3550   -1.6024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9904    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.6084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9056    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6113   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    0.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576   -2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  2 21  1  0  0  0  0
 23  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  6  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  1  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  1  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023826

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13?,14-,15-,16-,17+,18+,19+,20+,21+/m1/s1

> <INCHI_KEY>
SCPADBBISMMJAW-HWPIAJDMSA-N

> <FORMULA>
C21H36O3

> <MOLECULAR_WEIGHT>
336.5087

> <EXACT_MASS>
336.266445018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
40.00088018408958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10R,11S,14R,15S)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.853998557333335

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.109322994199143

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.41738102222639

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562491413683

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
95.2319

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,10R,11S,14R,15S)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023826

> <GENERIC_NAME>
Pregnanetriol

$$$$