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

• ChemBase ID: 186080
• Molecular Formular: C29H40N4O5
• Molecular Mass: 524.6517
• Monoisotopic Mass: 524.2998704
• SMILES: c12c(cc(=O)c(cc2)NCCCN2CCN(CC2)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCCN2CCN(CC2)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C29H40N4O5/c1-19(34)31-23-9-7-20-17-26(36-3)28(37-4)29(38-5)27(20)21-8-10-24(25(35)18-22(21)23)30-11-6-12-33-15-13-32(2)14-16-33/h8,10,17-18,23H,6-7,9,11-16H2,1-5H3,(H,30,35)(H,31,34)/t23-/m0/s1
• InChIKey: TYYMEJIXYRBGGO-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-3,4,5-trimethoxy-14-{[3-(4-methylpiperazin-1-yl)propyl]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-{[3-(4-methylpiperazin-1-yl)propyl]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: 164241990
• PubChem CID: 1560608

CALCULATED PROPERTIES

• Acid pKa: 15.179485
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.3229824
• LogD (pH = 7.4): 0.4354791
• Log P: 1.0702845
• Molar Refractivity: 151.9911 cm^3
• Polarizability: 57.348812 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds