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

• ChemBase ID: 126895
• Molecular Formular: C21H28O2
• Molecular Mass: 312.44582
• Monoisotopic Mass: 312.20893014
• SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC1=C3CCC(=O)C=C3CC[C@@H]21)C)C
• Canonical SMILES: O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C)C(=O)C)C
• InChI: InChI=1S/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3/t18-,19+,20-,21+/m1/s1
• InChIKey: JWAHBTQSSMYISL-MHTWAQMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,11S,14S,15S)-14-acetyl-14,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• IUPAC Traditional name: demegestone
• Synonyms: RU 2453; 17-Methyl-19-norpregna-4,9-diene-3,20-dione; Demegestone

Database IDs

• CAS Number: 10116-22-0
• PubChem SID: 162221221
• PubChem CID: 93057
• ATC CODE: G03DB05
• Chemspider ID: 84009
• KEGG ID: D07223
• Wikipedia Title: Demegestone

CALCULATED PROPERTIES

• Acid pKa: 18.859158
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9553342
• LogD (pH = 7.4): 3.9553342
• Log P: 3.9553342
• Molar Refractivity: 93.3146 cm^3
• Polarizability: 36.159924 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true