(1S,2R,5S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-diol

• ChemBase ID: 127359
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: O[C@@H]1C=C2[C@@H]([C@H]3CC[C@]4([C@@H](CC[C@]4(C#C)O)[C@@H]3CC2)C)CC1
• Canonical SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@H]12)O
• InChI: InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1
• InChIKey: JYILPERKVHXLNF-QMNUTNMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-diol
• IUPAC Traditional name: ethynodiol
• Synonyms: Etynodiol

Database IDs

• CAS Number: 1231-93-2
• PubChem SID: 162221680
• PubChem CID: 14687
• ATC CODE: G03DC06
• Chemspider ID: 14017
• Wikipedia Title: Etynodiol

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 17.524961
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8058894
• LogD (pH = 7.4): 2.8058894
• Log P: 2.8058894
• Molar Refractivity: 88.3219 cm^3
• Polarizability: 34.551685 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0