N-[(10S)-14-[(1-benzylpiperidin-4-yl)amino]-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: 210959
• Molecular Formular: C33H39N3O5
• Molecular Mass: 557.67986
• Monoisotopic Mass: 557.28897136
• SMILES: c12c(cc(=O)c(cc2)NC2CCN(Cc3ccccc3)CC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC2CCN(CC2)Cc2ccccc2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C33H39N3O5/c1-21(37)34-27-12-10-23-18-30(39-2)32(40-3)33(41-4)31(23)25-11-13-28(29(38)19-26(25)27)35-24-14-16-36(17-15-24)20-22-8-6-5-7-9-22/h5-9,11,13,18-19,24,27H,10,12,14-17,20H2,1-4H3,(H,34,37)(H,35,38)/t27-/m0/s1
• InChIKey: ZCGHVWBUJIOHPL-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(1-benzylpiperidin-4-yl)amino]-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-[(1-benzylpiperidin-4-yl)amino]-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: 164266869
• PubChem CID: 16403578

CALCULATED PROPERTIES

• Acid pKa: 15.228957
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.022709817
• LogD (pH = 7.4): 1.7187339
• Log P: 2.89584
• Molar Refractivity: 163.1202 cm^3
• Polarizability: 61.727303 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds