Mrv0541 02251208192D          

 26 29  0  0  1  0            999 V2000
   14.6193  -10.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4690  -11.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7577  -11.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401  -11.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0338  -12.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450  -13.0079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4563  -13.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4626  -12.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2452  -12.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7351  -12.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2556  -11.5273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4336  -10.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388  -13.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212  -14.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3099  -13.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923  -14.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8810  -13.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1635  -14.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873  -12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6049  -12.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3162  -12.9968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3225  -12.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2202  -10.4731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9716   -9.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689  -11.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0068  -10.2245    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  8  1  0  0  0  0
  2 11  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 21  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041152

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1CC[C@]1(C)[C@H](CCC21)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15?,16?,17-,18-,19-/m0/s1

> <INCHI_KEY>
WAQBISPOEAOCOG-FZPSTPAASA-N

> <FORMULA>
C19H28O5S

> <MOLECULAR_WEIGHT>
368.488

> <EXACT_MASS>
368.165744696

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.774934475275785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,10R,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
3.420409065666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.086852914245053

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2597240080620589

> <JCHEM_PKA_STRONGEST_BASIC>
-4.817560735492096

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
94.42159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,10R,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epitestosterone sulfate

$$$$