Mrv1652303032017482D          

 30 33  0  0  0  0            999 V2000
10001.078110001.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.938710001.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.940710000.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7988 9998.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9407 9997.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6533 9998.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.366610000.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0781 9998.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.366410001.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.651910000.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6519 9999.7957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3664 9999.3833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9395 9999.3743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.9395 9998.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6540 9998.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3685 9998.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2275 9999.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5130 9999.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5130 9998.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2275 9998.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.080910000.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0809 9999.7958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8655 9999.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.350410000.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.865510000.8757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.865510001.7007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.579210002.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.294910001.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.149910002.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.579210001.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19  4  1  6  0  0  0
 20 14  1  0  0  0  0
 14  5  1  1  0  0  0
 17 13  1  0  0  0  0
 13  3  1  1  0  0  0
 10  2  1  1  0  0  0
 11 13  1  0  0  0  0
 11  6  1  6  0  0  0
 16 12  1  0  0  0  0
 12  7  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 12 22  1  0  0  0  0
 22  8  1  6  0  0  0
  9 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0005821

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
FFPUNPBUZDTHJI-ZFOKFBPFSA-N

> <FORMULA>
C21H36O5

> <MOLECULAR_WEIGHT>
368.5075

> <EXACT_MASS>
368.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
41.77421926971966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1R)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14,17-triol

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.49832379366666757

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.223829479016217

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.989757808972378

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569566279074898

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
98.36809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1R)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14,17-triol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005821

> <GENERIC_NAME>
Beta-Cortol

> <SYNONYMS>
(3alpha,5beta,11beta,20R) Pregnane-3,11,17,20,21-pentol; 3alpha,11beta,17,20beta,21-Pentahydroxypregnane; 5beta-Pregnan-3alpha,11beta,20,20beta,21-pentol; 5beta-Pregnane-3alpha,11beta,17,20beta,21-pentol 20beta-Cortol; 5beta-Pregnane-3alpha,11beta,17alpha,20beta,21-pentol; b-cortol; beta-cortol; Cortol-20beta; Pregnane-3alpha,11beta,17,20beta,21-pentol

$$$$