Mrv0541 02251208082D          

 26 29  0  0  1  0            999 V2000
   14.7938  -17.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6656  -18.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9429  -17.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373  -18.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2534  -18.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9760  -19.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9921  -20.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859  -20.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5637  -20.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8575  -20.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1348  -20.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292  -20.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1188  -19.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250  -19.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5472  -19.4219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2761  -18.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7635  -18.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538  -18.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6816  -18.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4711  -19.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9426  -18.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4451  -17.8717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8174  -17.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3429  -16.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6390  -16.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861  -16.2471    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 19  1  0  0  0  0
  2 22  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 19  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
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040974

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-20-8-7-16-14(15(20)4-5-17(20)18(24)11-22)3-2-12-10-13(23)6-9-21(12,16)19(25)26/h10,14-17,22H,2-9,11H2,1H3,(H,25,26)/t14?,15?,16?,17-,20+,21-/m1/s1

> <INCHI_KEY>
RUPOMAOZPOVHQZ-TTYNRZOGSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.444

> <EXACT_MASS>
360.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.96521453878634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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-carboxylic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.5230489536666663

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.864718530037528

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.249824156986669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2953178742425218

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
96.12469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-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-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
19-Oic-deoxycorticosterone

> <CAS>
81309-33-3

$$$$