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Hydroxyprogesterone Impurity 13

CAT: 1299-RM-P157013-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P157013-03Size:50 mg
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CAS Number
136803-81-1
Synonyms
(8R,9S,10R,13S,14S,17R) -17-acetyl-10,13-dimethyl-2,6-dimethylene-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate
Molecular Formula
C25H32O4
Molecular Weight
396.53
Target Alternative Name
Hydroxyprogesterone
Product Name Synonym
(8R,9S,10R,13S,14S,17R) -17-acetyl-10,13-dimethyl-2,6-dimethylene-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate

Chemical Information

Medroxyprogesterone impurity 8
CAS Number136803-81-1
PubChem CID101608522
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-2,6-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Molecular FormulaC25H32O4
Molecular Weight396.5
XLogP3.9
Topological Polar Surface Area60.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity879
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=C)C4=CC(=O)C(=C)C[C@]34C)C)OC(=O)C
InChI
InChI=1S/C25H32O4/c1-14-11-18-19(23(5)13-15(2)22(28)12-21(14)23)7-9-24(6)20(18)8-10-25(24,16(3)26)29-17(4)27/h12,18-20H,1-2,7-11,13H2,3-6H3/t18-,19+,20+,23-,24+,25+/m1/s1
InChIKey
YQUGKWJSOREVSP-DAHGFBLPSA-N
Chemical Structure
2D Structure
2D structure of Medroxyprogesterone impurity 8
CAS: 136803-81-1
CID: 101608522
Formula: C25H32O4
MW: 396.5
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight396.5
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass396.23005950
Monoisotopic Mass396.23005950
Topological Polar Surface Area60.4 Ų
Heavy Atom Count29
Formal Charge0
Complexity879
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