(1S,2R,5S,10R,11S,14R,15S)-14-ethynyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,14-diol

• ChemBase ID: 119280
• Molecular Formular: C21H30O2
• Molecular Mass: 314.4617
• Monoisotopic Mass: 314.2245802
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@]1(C#C)O)C)C[C@H](CC2)O)C
• Canonical SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O
• InChI: InChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,5,15-18,22-23H,6-13H2,2-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
• InChIKey: VGJUOWGYQZYCII-TVWVXWENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,14R,15S)-14-ethynyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,14-diol
• IUPAC Traditional name: (1S,2R,5S,10R,11S,14R,15S)-14-ethynyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,14-diol
• Synonyms: (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

Database IDs

• PubChem SID: 162107473
• PubChem CID: 107424

CALCULATED PROPERTIES

• Acid pKa: 17.594925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9500291
• LogD (pH = 7.4): 2.9500291
• Log P: 2.9500291
• Molar Refractivity: 92.951 cm^3
• Polarizability: 36.3952 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true