N-[(10S)-14-{[4-(furan-2-yl)butan-2-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: 185496
• Molecular Formular: C29H34N2O6
• Molecular Mass: 506.59006
• Monoisotopic Mass: 506.24168682
• SMILES: c12c(cc(=O)c(cc2)NC(CCc2occc2)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC(CCc2ccco2)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C29H34N2O6/c1-17(8-10-20-7-6-14-37-20)30-24-13-11-21-22(16-25(24)33)23(31-18(2)32)12-9-19-15-26(34-3)28(35-4)29(36-5)27(19)21/h6-7,11,13-17,23H,8-10,12H2,1-5H3,(H,30,33)(H,31,32)/t17?,23-/m0/s1
• InChIKey: LSZWPUZLILTMQE-VXLWULRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-{[4-(furan-2-yl)butan-2-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-{[4-(furan-2-yl)butan-2-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: 164241406
• PubChem CID: 16396314

CALCULATED PROPERTIES

• Acid pKa: 15.168854
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.909252
• LogD (pH = 7.4): 2.9229996
• Log P: 2.923178
• Molar Refractivity: 143.9888 cm^3
• Polarizability: 54.049736 Å^3
• Polar Surface Area: 99.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds