(10S,11S,14S,15S)-14,15-dimethyl-14-propanoyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-dien-5-one

• ChemBase ID: 129118
• Molecular Formular: C22H30O2
• Molecular Mass: 326.4724
• Monoisotopic Mass: 326.2245802
• SMILES: CCC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC1=C3CCC(=O)C=C3CC[C@@H]21)C)C
• Canonical SMILES: CCC(=O)[C@@]1(C)CC[C@@H]2[C@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@H]21
• InChI: InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1
• InChIKey: QFFCYTLOTYIJMR-XMGTWHOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,11S,14S,15S)-14,15-dimethyl-14-propanoyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• IUPAC Traditional name: promegestone
• Synonyms: Promegestone

Database IDs

• CAS Number: 34184-77-5
• PubChem SID: 162223417
• PubChem CID: 36709
• ATC CODE: G03DB07
• Wikipedia Title: Promegestone

CALCULATED PROPERTIES

• Acid pKa: 19.004694
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.65587
• LogD (pH = 7.4): 4.65587
• Log P: 4.65587
• Molar Refractivity: 97.9415 cm^3
• Polarizability: 38.00412 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true