(1S,2S,3S,5R,9S,10S,11R,12S,15R,16S)-15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxopentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-15-yl acetate

• ChemBase ID: 164323
• Molecular Formular: C24H31ClO5
• Molecular Mass: 434.95294
• Monoisotopic Mass: 434.18600177
• SMILES: [C@H]12[C@H](C(=O)C=C3[C@]1([C@@H]1[C@@H]([C@@H]([C@H]3Cl)O)[C@H]3[C@](CC1)([C@@](CC3)(OC(=O)C)C(=O)C)C)C)C2
• Canonical SMILES: CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)[C@H](C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C
• InChI: InChI=1S/C24H31ClO5/c1-11(26)24(30-12(2)27)8-6-14-19-15(5-7-22(14,24)3)23(4)16-9-13(16)18(28)10-17(23)20(25)21(19)29/h10,13-16,19-21,29H,5-9H2,1-4H3/t13-,14+,15+,16+,19+,20+,21+,22+,23+,24+/m1/s1
• InChIKey: MQCUOQYFPPINFT-SXXHTHPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3S,5R,9S,10S,11R,12S,15R,16S)-15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxopentacyclo[9.7.0.0^2,^8.0^3,^5.0^1^2,^1^6]octadec-7-en-15-yl acetate
• IUPAC Traditional name: (1S,2S,3S,5R,9S,10S,11R,12S,15R,16S)-15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxopentacyclo[9.7.0.0^2,^8.0^3,^5.0^1^2,^1^6]octadec-7-en-15-yl acetate
• Synonyms: (1β,2β,6β-7α)-17-(Acetyloxy)-6-chloro-1,2-dihydro-7-hydroxy-3'H-cyclopropa[1,2]pregna-1,4-diene-3,20-dione; 6β-Chloro-1β,2β-dihydro-7α,17-dihydroxy-3'H-cyclopropa[1,2]pregna-1,4-diene-3,20-dione 17-Acetate; 6β-Chloro-7α-hydroxy-6,7-dihydro Cyproterone Acetate

Database IDs

• CAS Number: 23814-84-8
• PubChem SID: 162258458
• PubChem CID: 13423627

CALCULATED PROPERTIES

• Acid pKa: 13.651556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8908465
• LogD (pH = 7.4): 2.8908463
• Log P: 2.8908465
• Molar Refractivity: 111.8277 cm^3
• Polarizability: 44.459404 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C366615

An impurity of Cyproterone acetate (C989100).