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

• ChemBase ID: 185655
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: c12c(cc(=O)c(cc2)NCC(C)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCC(C)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C25H32N2O5/c1-14(2)13-26-20-10-8-17-18(12-21(20)29)19(27-15(3)28)9-7-16-11-22(30-4)24(31-5)25(32-6)23(16)17/h8,10-12,14,19H,7,9,13H2,1-6H3,(H,26,29)(H,27,28)/t19-/m0/s1
• InChIKey: RCWVBSJVWABCAG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241565
• PubChem CID: 16396359

CALCULATED PROPERTIES

• Acid pKa: 15.279796
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3687124
• LogD (pH = 7.4): 2.3886042
• Log P: 2.3888638
• Molar Refractivity: 126.8007 cm^3
• Polarizability: 47.659245 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds