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

• ChemBase ID: 166067
• Molecular Formular: C24H29ClO4
• Molecular Mass: 416.93766
• Monoisotopic Mass: 416.17543709
• SMILES: [C@H]12[C@H](C(=O)C(=C3[C@]1([C@@H]1[C@@H](C=C3)[C@H]3[C@](CC1)([C@@](CC3)(OC(=O)C)C(=O)C)C)C)Cl)C2
• Canonical SMILES: CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=C(C(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C
• InChI: InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)10-8-16-14-5-6-18-20(25)21(28)15-11-19(15)23(18,4)17(14)7-9-22(16,24)3/h5-6,14-17,19H,7-11H2,1-4H3/t14-,15+,16-,17-,19-,22-,23+,24-/m0/s1
• InChIKey: ZNUBISXESKUWMN-HHRTUPDESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23814-68-8
• PubChem SID: 162260200
• PubChem CID: 71315540

CALCULATED PROPERTIES

• Acid pKa: 17.826365
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7910461
• LogD (pH = 7.4): 3.7910461
• Log P: 3.7910461
• Molar Refractivity: 111.8846 cm^3
• Polarizability: 43.57842 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D288515

An impurity of Cyproterone acetate (C989100).