N-[(10S)-14-[(2,2-dimethyloxan-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: 186192
• Molecular Formular: C28H36N2O6
• Molecular Mass: 496.59524
• Monoisotopic Mass: 496.25733688
• SMILES: c12c(cc(=O)c(cc2)NC2CC(OCC2)(C)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC2CCOC(C2)(C)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C28H36N2O6/c1-16(31)29-21-9-7-17-13-24(33-4)26(34-5)27(35-6)25(17)19-8-10-22(23(32)14-20(19)21)30-18-11-12-36-28(2,3)15-18/h8,10,13-14,18,21H,7,9,11-12,15H2,1-6H3,(H,29,31)(H,30,32)/t18?,21-/m0/s1
• InChIKey: UKCIZDHVNHWZBT-ZYZRXSCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(2,2-dimethyloxan-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-[(2,2-dimethyloxan-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: 164242102
• PubChem CID: 16396505

CALCULATED PROPERTIES

• Acid pKa: 15.078216
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7895573
• LogD (pH = 7.4): 1.8027279
• Log P: 1.8028984
• Molar Refractivity: 140.589 cm^3
• Polarizability: 53.156895 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds