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

• ChemBase ID: 128358
• Molecular Formular: C19H26O2
• Molecular Mass: 286.40854
• Monoisotopic Mass: 286.19328007
• SMILES: O=C1C=C2C(=C3CC[C@]4(C)[C@@](C)(O)CC[C@H]4[C@@H]3CC2)CC1
• Canonical SMILES: O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C)O)C
• InChI: InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,16-17,21H,3-10H2,1-2H3/t16-,17+,18+,19+/m1/s1
• InChIKey: RDJBOAMEIJEKEY-XWSJACJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,11S,14S,15S)-14-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• IUPAC Systematic name: (17β)-17-Hydroxy-17-methylestra-4,9-dien-3-one
• IUPAC Traditional name: (10S,11S,14S,15S)-14-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• Synonyms: RU 3467; Methyldienolone

Database IDs

• CAS Number: 14531-89-6
• PubChem SID: 162222666
• PubChem CID: 57495136
• Chemspider ID: 23208982
• Wikipedia Title: Methyldienolone

CALCULATED PROPERTIES

• Acid pKa: 19.070051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8967152
• LogD (pH = 7.4): 2.8967156
• Log P: 2.8967156
• Molar Refractivity: 85.1763 cm^3
• Polarizability: 33.02064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true