N-[(10S)-14-(4-benzylpiperidin-1-yl)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 181392
• Molecular Formular: C33H38N2O5
• Molecular Mass: 542.66522
• Monoisotopic Mass: 542.27807233
• SMILES: c12c(cc(=O)c(cc2)N2CCC(Cc3ccccc3)CC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CCC(CC2)Cc2ccccc2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C33H38N2O5/c1-21(36)34-27-12-10-24-19-30(38-2)32(39-3)33(40-4)31(24)25-11-13-28(29(37)20-26(25)27)35-16-14-23(15-17-35)18-22-8-6-5-7-9-22/h5-9,11,13,19-20,23,27H,10,12,14-18H2,1-4H3,(H,34,36)/t27-/m0/s1
• InChIKey: YGRIERZSVPKYRY-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-(4-benzylpiperidin-1-yl)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10S)-14-(4-benzylpiperidin-1-yl)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

Database IDs

• PubChem SID: 164237302
• PubChem CID: 6569126

CALCULATED PROPERTIES

• Acid pKa: 15.190666
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.1588
• LogD (pH = 7.4): 4.2421927
• Log P: 4.2433662
• Molar Refractivity: 159.7378 cm^3
• Polarizability: 60.12657 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds