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Cyproterone Acetate Impurity 16

CAT: 1299-RM-C251716-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C251716-01Size:10 mg
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CAS Number
2098-65-9
Synonyms
(2aR,3aS,3bS,3cS,5aS,6R,8aS,8bR) -6-acetyl-6-hydroxy-3b,5a-dimethyl-3,3a,3b,3c,4,5,5a,6,7,8,8a,8b-dodecahydrocyclopenta[a]cyclopropa[g]phenanthren-2 (2aH) -one
Molecular Formula
C22H28O3
Molecular Weight
340.46
Target Alternative Name
Cyproterone Acetate

Chemical Information

3'H-Cyclopropa[1,2]cyclopenta[a]phenanthrene

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CAS Number2098-65-9
PubChem CID9997375
IUPAC Name(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
Molecular FormulaC22H28O3
Molecular Weight340.5
XLogP2.7
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity748
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)C)O
InChI
InChI=1S/C22H28O3/c1-12(23)22(25)9-7-16-14-5-4-13-10-19(24)15-11-18(15)21(13,3)17(14)6-8-20(16,22)2/h4-5,10,14-18,25H,6-9,11H2,1-3H3/t14-,15+,16-,17-,18-,20-,21-,22-/m0/s1
InChIKey
HEQOAVAMLQHQHC-BCJMKXOLSA-N
Chemical Structure
2D Structure
2D structure of 3'H-Cyclopropa[1,2]cyclopenta[a]phenanthrene
CAS: 2098-65-9
CID: 9997375
Formula: C22H28O3
MW: 340.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight340.5
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass340.20384475
Monoisotopic Mass340.20384475
Topological Polar Surface Area54.4 Ų
Heavy Atom Count25
Formal Charge0
Complexity748
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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AR-C03880-01Cyproterone Acetate EP Impurity D
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