(1R,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-one

• ChemBase ID: 176890
• Molecular Formular: C21H28O2
• Molecular Mass: 312.44582
• Monoisotopic Mass: 312.20893014
• SMILES: C1C(=O)C=C2[C@](C1)([C@H]1[C@@H](C=C2)[C@H]2[C@](CC1)([C@H](CC2)C(=O)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20-,21+/m0/s1
• InChIKey: JGMOKGBVKVMRFX-AUYGFBLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-one
• IUPAC Traditional name: (1R,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-one
• Synonyms: 9β-Pregna-4,6-diene-3,20-dione

Database IDs

• CAS Number: 2640-38-2
• PubChem SID: 164232800
• PubChem CID: 21146360

CALCULATED PROPERTIES

• Acid pKa: 19.291891
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7866828
• LogD (pH = 7.4): 3.7866828
• Log P: 3.7866828
• Molar Refractivity: 93.8219 cm^3
• Polarizability: 36.159924 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P704930

9β-Pregna-4,6-diene-3,20-dione is a derivative of Progesterone (P755900).