N-[(10S)-14-{[(5-amino-4-methoxy-6-methylpyridin-3-yl)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: 194703
• Molecular Formular: C29H34N4O6
• Molecular Mass: 534.60346
• Monoisotopic Mass: 534.24783483
• SMILES: c12c(cc(=O)c(cc2)NCc2c(c(c(nc2)C)N)OC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)NCc1cnc(c(c1OC)N)C)NC(=O)C
• InChI: InChI=1S/C29H34N4O6/c1-15-26(30)27(37-4)18(13-31-15)14-32-22-10-8-19-20(12-23(22)35)21(33-16(2)34)9-7-17-11-24(36-3)28(38-5)29(39-6)25(17)19/h8,10-13,21H,7,9,14,30H2,1-6H3,(H,32,35)(H,33,34)/t21-/m0/s1
• InChIKey: DSTNQGFRWGLCRL-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-{[(5-amino-4-methoxy-6-methylpyridin-3-yl)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-{[(5-amino-4-methoxy-6-methylpyridin-3-yl)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: 164250613
• PubChem CID: 6351125

CALCULATED PROPERTIES

• Acid pKa: 14.868329
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.06755624
• LogD (pH = 7.4): 0.76877254
• Log P: 0.7961343
• Molar Refractivity: 151.2673 cm^3
• Polarizability: 56.27005 Å^3
• Polar Surface Area: 134.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds