Mrv0541 02251208082D          

 25 28  0  0  1  0            999 V2000
   14.4507  -18.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3422  -19.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6104  -18.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9145  -19.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9504  -20.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6823  -20.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7182  -21.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0228  -21.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2910  -21.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951  -21.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8633  -21.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680  -21.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8273  -20.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5232  -20.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2551  -20.6665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1826  -19.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4671  -19.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3782  -20.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1729  -20.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6283  -19.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1146  -19.0481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4387  -18.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9322  -17.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2557  -18.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5660  -17.3720    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
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 15 16  1  1  0  0  0
 16 17  2  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>
CHEM040975

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/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/h10,12,15-18,22H,2-9,11H2,1H3/t15?,16?,17?,18-,20+,21-/m1/s1

> <INCHI_KEY>
PDNIPWXQYQYCSU-RJPFGDFGSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.4446

> <EXACT_MASS>
344.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10330345913816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,14S,15S)-14-(2-hydroxyacetyl)-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carbaldehyde

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.364432701333334

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.28815712931711

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.86471012998819

> <JCHEM_PKA_STRONGEST_BASIC>
-3.29531787424248

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
95.19929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,14S,15S)-14-(2-hydroxyacetyl)-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
19-Oxo-deoxycorticosterone

> <CAS>
75220-37-0

$$$$