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17a-Hydroxyprogesterone Caproate

CAT: 0127-OR1030067-04Size: 100 gDry Ice: NoHazardous: No
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CAT#:0127-OR1030067-04Size:100 g
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CAS Number
630-56-8
Synonyms
[ (8R,9S,10R,13S,14S,17R) -17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
Purity
99%
Smiles
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C

Chemical Information

Hydroxyprogesterone Caproate

Hydroxyprogesterone caproate is a corticosteroid hormone.

CAS Number630-56-8
PubChem CID169870
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
Molecular FormulaC27H40O4
Molecular Weight428.6
XLogP5.7
Topological Polar Surface Area60.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity797
SMILES
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C
InChI
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
InChIKey
DOMWKUIIPQCAJU-LJHIYBGHSA-N
Chemical Structure
2D Structure
2D structure of Hydroxyprogesterone Caproate
CAS: 630-56-8
CID: 169870
Formula: C27H40O4
MW: 428.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight428.6
XLogP35.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass428.29265975
Monoisotopic Mass428.29265975
Topological Polar Surface Area60.4 Ų
Heavy Atom Count31
Formal Charge0
Complexity797
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes