Mrv0541 02251208082D          

 25 28  0  0  1  0            999 V2000
   13.4366  -18.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997  -19.5174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5815  -19.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8706  -19.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8778  -20.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5959  -20.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032  -21.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8928  -22.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747  -21.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4637  -22.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7456  -21.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0352  -22.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7383  -20.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4493  -20.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1674  -20.7737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1524  -19.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519  -19.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3069  -20.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0936  -20.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5726  -19.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0817  -19.2556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4797  -18.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0221  -17.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3028  -18.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6683  -17.6579    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 18  1  0  0  0  0
  2 21  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 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040973

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34CO)C1CC[C@@H]2C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-20-8-7-17-15(16(20)4-5-18(20)19(25)11-22)3-2-13-10-14(24)6-9-21(13,17)12-23/h10,15-18,22-23H,2-9,11-12H2,1H3/t15?,16?,17?,18-,20+,21-/m1/s1

> <INCHI_KEY>
LFISWQXWWGJHBL-RJPFGDFGSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.4605

> <EXACT_MASS>
346.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.96327968647831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,14S,15S)-14-(2-hydroxyacetyl)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.0505851980000007

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.73902343750612

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864720710984706

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9685930851708088

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
96.18219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,14S,15S)-14-(2-hydroxyacetyl)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
19-Hydroxydeoxycorticosterone

> <CAS>
2394-23-2

$$$$