(10S,15S)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-dien-5-one

• ChemBase ID: 119456
• Molecular Formular: C29H35NO2
• Molecular Mass: 429.5937
• Monoisotopic Mass: 429.26677937
• SMILES: C12=C3C(=CC(=O)CC3)CC[C@H]1C1[C@](CC2c2ccc(N(C)C)cc2)(C(C#CC)(CC1)O)C
• Canonical SMILES: CC#CC1(O)CCC2[C@]1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21
• InChI: InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25?,26?,28-,29?/m0/s1
• InChIKey: VKHAHZOOUSRJNA-VQGFZQRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,15S)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• IUPAC Traditional name: (10S,15S)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• Synonyms: (8S,13S)-11-(4-(dimethylamino)phenyl)-17-hydroxy-13-methyl-17-(prop-1-yn-1-yl)-6,7,8,11,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

Database IDs

• PubChem SID: 162107603
• PubChem CID: 16394559

CALCULATED PROPERTIES

• Acid pKa: 12.865694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.038118
• LogD (pH = 7.4): 5.1319485
• Log P: 5.1332874
• Molar Refractivity: 132.5809 cm^3
• Polarizability: 50.040565 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false