Mrv0541 02231220512D          

 25 28  0  0  1  0            999 V2000
   19.8721  -11.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8721  -12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5865  -12.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3011  -12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3011  -11.4367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5865  -11.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0155  -12.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7300  -12.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7300  -11.4367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0155  -11.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4445  -11.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4445  -10.1991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7300   -9.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0155  -10.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2291  -11.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7141  -10.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2291   -9.9442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1582  -12.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4840   -9.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5307   -9.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2692  -10.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7266  -10.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9980  -11.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4278  -11.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5406  -10.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  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  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  1  0  0  0
 12 20  1  1  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 23 10  1  6  0  0  0
 24 11  1  6  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB024071

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C12CC[C@H](O)[C@@]1(C)CCC1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15?,16?,17-,18-,19+/m0/s1

> <INCHI_KEY>
YLTCTXBDDHSLCS-HRCCTRRKSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.76937646918905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.084652141

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.184199496179385

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.73839920608356

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6232056268077709

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.2045

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024071

> <GENERIC_NAME>
19-Hydroxytestosterone

$$$$