Mrv0541 09231419132D          

 34 37  0  0  1  0            999 V2000
    7.2534    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5698   -2.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5890    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4396   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -5.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -4.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -3.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409   -4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -3.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -2.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258   -3.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554   -2.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -5.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -5.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -4.3560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9273   -3.9435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3563   -3.9435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2903   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -4.3560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3563   -3.1185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1409   -2.8636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8554   -1.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   -5.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972   -1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052   -2.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721   -4.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -3.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -4.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18  2  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 11  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24  8  1  0  0  0  0
 25  3  1  1  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  1  0  0  0
 26 15  1  0  0  0  0
 26 23  1  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  1  0  0  0
 27 26  1  0  0  0  0
 28 18  2  0  0  0  0
 29 20  2  0  0  0  0
 30 24  2  0  0  0  0
 31 24  1  0  0  0  0
 27 31  1  6  0  0  0
 21 32  1  1  0  0  0
 22 33  1  6  0  0  0
 23 34  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4792

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1

> <INCHI_KEY>
DOMWKUIIPQCAJU-LJHIYBGHSA-N

> <FORMULA>
C27H40O4

> <MOLECULAR_WEIGHT>
428.6041

> <EXACT_MASS>
428.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.08782998053948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl hexanoate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.876546530000002

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.109766884828296

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.807032148810006

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814718723811239

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
121.68669999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proge

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4792

> <NAME>
17-Hydroxyprogesterone caproate

> <CAS>
630-56-8

> <SYNONYMS>
17a-Hydroxyprogesterone caproate; 17alpha-Hydroxyprogesterone caproate; 17α-Hydroxyprogesterone caproate

> <TYPES>
Drug; Food Toxin; Synthetic Compound

$$$$