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

• ChemBase ID: 183232
• Molecular Formular: C30H34N2O6
• Molecular Mass: 518.60076
• Monoisotopic Mass: 518.24168682
• SMILES: c12c(cc(=O)c(cc2)NCCc2c(OC)cccc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C)NCCc1ccccc1OC
• InChI: InChI=1S/C30H34N2O6/c1-18(33)32-23-12-10-20-16-27(36-3)29(37-4)30(38-5)28(20)21-11-13-24(25(34)17-22(21)23)31-15-14-19-8-6-7-9-26(19)35-2/h6-9,11,13,16-17,23H,10,12,14-15H2,1-5H3,(H,31,34)(H,32,33)/t23-/m0/s1
• InChIKey: JSGBMGVCNQEHNT-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239142
• PubChem CID: 6569979

CALCULATED PROPERTIES

• Acid pKa: 15.07726
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.9905124
• LogD (pH = 7.4): 2.9999027
• Log P: 3.0000236
• Molar Refractivity: 148.8873 cm^3
• Polarizability: 56.010574 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds