(5R,14S,15S)-17-[4-(dimethylamino)phenyl]-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-diene-5,14-diol

• ChemBase ID: 187687
• Molecular Formular: C29H37NO2
• Molecular Mass: 431.60958
• Monoisotopic Mass: 431.28242943
• SMILES: C12=C3C(=C[C@@H](CC3)O)CCC1C1[C@](CC2c2ccc(N(C)C)cc2)([C@](C#CC)(CC1)O)C
• Canonical SMILES: CC#C[C@]1(O)CCC2[C@]1(C)CC(c1ccc(cc1)N(C)C)C1=C3CC[C@H](C=C3CCC21)O
• InChI: InChI=1S/C29H37NO2/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/h6-7,9-10,17,22,24-26,31-32H,8,11-14,16,18H2,1-4H3/t22-,24?,25?,26?,28+,29+/m1/s1
• InChIKey: AYNSZTKDERUHKJ-URFRIIRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,14S,15S)-17-[4-(dimethylamino)phenyl]-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-diene-5,14-diol
• IUPAC Traditional name: (5R,14S,15S)-17-[4-(dimethylamino)phenyl]-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-diene-5,14-diol

Database IDs

• PubChem SID: 164243597
• PubChem CID: 16396879

CALCULATED PROPERTIES

• Acid pKa: 12.865695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6267796
• LogD (pH = 7.4): 4.72061
• Log P: 4.721949
• Molar Refractivity: 133.4783 cm^3
• Polarizability: 50.59012 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds