Mrv0541 02251208192D          

 26 29  0  0  1  0            999 V2000
   10.8890  -12.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8847  -12.8952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1723  -12.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563  -12.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519  -13.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1637  -14.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8804  -13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927  -14.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3094  -13.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3137  -12.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6014  -12.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6056  -11.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8933  -11.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3223  -11.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0347  -11.6690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0304  -12.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8136  -12.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3016  -12.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8206  -11.4182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4363  -10.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2196  -11.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353  -10.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2687  -10.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6530  -10.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7753  -10.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7353  -14.1214    0.0000 O   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
  2  7  1  0  0  0  0
  2 11  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
  5 26  1  1  0  0  0
  6  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 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  1  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041145

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@]12CC(=O)C3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@@]2(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O5/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/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12?,13-,14?,15?,17?,18?,19-,20-,21+/m0/s1

> <INCHI_KEY>
JXCOSKURGJMQSG-YDGYSZIMSA-N

> <FORMULA>
C21H34O5

> <MOLECULAR_WEIGHT>
366.4917

> <EXACT_MASS>
366.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23913449672382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5S,14S,15S)-14-(1,2-dihydroxyethyl)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.8838380473333329

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.311743825717326

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.99017402955257

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569620677009655

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
97.4429

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,14S,15S)-14-(1,2-dihydroxyethyl)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
beta-Cortolone

$$$$