N-[(10S)-14-[benzyl(methyl)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: 209586
• Molecular Formular: C29H32N2O5
• Molecular Mass: 488.57478
• Monoisotopic Mass: 488.23112213
• SMILES: c12c(cc(=O)c(cc2)N(Cc2ccccc2)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)N(Cc1ccccc1)C)NC(=O)C
• InChI: InChI=1S/C29H32N2O5/c1-18(32)30-23-13-11-20-15-26(34-3)28(35-4)29(36-5)27(20)21-12-14-24(25(33)16-22(21)23)31(2)17-19-9-7-6-8-10-19/h6-10,12,14-16,23H,11,13,17H2,1-5H3,(H,30,32)/t23-/m0/s1
• InChIKey: MJAHYIBWSVPYEK-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[benzyl(methyl)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-[benzyl(methyl)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: 164265496
• PubChem CID: 6573933

CALCULATED PROPERTIES

• Acid pKa: 15.181952
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1893964
• LogD (pH = 7.4): 3.2512336
• Log P: 3.2520816
• Molar Refractivity: 142.9638 cm^3
• Polarizability: 53.562138 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds