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

• ChemBase ID: 185330
• Molecular Formular: C26H33N3O5
• Molecular Mass: 467.55732
• Monoisotopic Mass: 467.24202117
• SMILES: c12c(cc(=O)c(cc2)N2CCN(CC2)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CCN(CC2)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C26H33N3O5/c1-16(30)27-20-8-6-17-14-23(32-3)25(33-4)26(34-5)24(17)18-7-9-21(22(31)15-19(18)20)29-12-10-28(2)11-13-29/h7,9,14-15,20H,6,8,10-13H2,1-5H3,(H,27,30)/t20-/m0/s1
• InChIKey: BMMFLWAFXDUKNO-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241240
• PubChem CID: 6353374

CALCULATED PROPERTIES

• Acid pKa: 15.162703
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.13572578
• LogD (pH = 7.4): 1.2288742
• Log P: 1.3747282
• Molar Refractivity: 134.4013 cm^3
• Polarizability: 50.30207 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds