Mrv1652303182019222D          

 27 30  0  0  0  0            999 V2000
10001.085210001.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.953410000.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8171 9997.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6642 9998.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.375510000.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0852 9998.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2420 9999.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5275 9999.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5275 9998.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2420 9997.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9509 9999.1923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9509 9998.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6654 9997.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3799 9998.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.375910000.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.661410000.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6614 9999.6107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3759 9999.1983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0904 9999.6107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.090410000.4358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.8699 9999.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.354710000.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.869910000.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.869910001.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.583410001.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.299010001.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.154210001.9291    0.0000 O   0  0  0  0  0  0  0  0  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  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
 21 22  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 23 22  1  0  0  0  0
  9  3  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11  2  1  1  0  0  0
 17 11  1  0  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 23 20  1  0  0  0  0
 19  6  1  6  0  0  0
 20  1  1  1  0  0  0
 17  4  1  6  0  0  0
 18  5  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB006404

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1

> <INCHI_KEY>
ZESRJSPZRDMNHY-YFWFAHHUSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.18996451471434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.3313563546666676

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.087225406758208

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864723909946662

> <JCHEM_PKA_STRONGEST_BASIC>
-3.295317874239208

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
94.40749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB006404

> <GENERIC_NAME>
Desoxycorticosterol

$$$$