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

• ChemBase ID: 209318
• Molecular Formular: C29H40N2O5
• Molecular Mass: 496.6383
• Monoisotopic Mass: 496.29372239
• SMILES: c12c(cc(=O)c(cc2)NCCCCCCCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCCCCCCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C29H40N2O5/c1-6-7-8-9-10-11-16-30-24-15-13-21-22(18-25(24)33)23(31-19(2)32)14-12-20-17-26(34-3)28(35-4)29(36-5)27(20)21/h13,15,17-18,23H,6-12,14,16H2,1-5H3,(H,30,33)(H,31,32)/t23-/m0/s1
• InChIKey: OIVUASWZTXTPGT-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265228
• PubChem CID: 16402717

CALCULATED PROPERTIES

• Acid pKa: 15.173963
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.2318773
• LogD (pH = 7.4): 4.246544
• Log P: 4.246734
• Molar Refractivity: 145.3341 cm^3
• Polarizability: 55.02013 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds