(1S,2R,8S,10R,11S,14S,15S)-14-hydroxy-2,8,15-trimethyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 127068
• Molecular Formular: C23H32O2
• Molecular Mass: 340.49898
• Monoisotopic Mass: 340.24023026
• SMILES: CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)C)C)O
• Canonical SMILES: CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1
• InChIKey: LVHOURKCKUYIGK-RGUJTQARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,8S,10R,11S,14S,15S)-14-hydroxy-2,8,15-trimethyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: dimethisterone
• Synonyms: Dimethisterone

Database IDs

• CAS Number: 79-64-1
• PubChem SID: 162221391
• PubChem CID: 6607
• Chemspider ID: 6357
• Wikipedia Title: Dimethisterone

CALCULATED PROPERTIES

• Acid pKa: 17.841623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.640724
• LogD (pH = 7.4): 4.640724
• Log P: 4.640724
• Molar Refractivity: 101.949 cm^3
• Polarizability: 39.53444 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true