N-[(10S)-14-[(2,2-dimethoxyethyl)(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: 194839
• Molecular Formular: C26H34N2O7
• Molecular Mass: 486.55736
• Monoisotopic Mass: 486.23660144
• SMILES: c12c(cc(=O)c(cc2)N(CC(OC)OC)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COC(CN(c1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C)C)OC
• InChI: InChI=1S/C26H34N2O7/c1-15(29)27-19-10-8-16-12-22(31-3)25(34-6)26(35-7)24(16)17-9-11-20(21(30)13-18(17)19)28(2)14-23(32-4)33-5/h9,11-13,19,23H,8,10,14H2,1-7H3,(H,27,29)/t19-/m0/s1
• InChIKey: ADNUCILXLLUQAP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(2,2-dimethoxyethyl)(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-[(2,2-dimethoxyethyl)(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: 164250749
• PubChem CID: 6575509

CALCULATED PROPERTIES

• Acid pKa: 15.001686
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.7470607
• LogD (pH = 7.4): 1.7593763
• Log P: 1.7595357
• Molar Refractivity: 135.1758 cm^3
• Polarizability: 50.91725 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds