N-[(10R)-14-{[3-(1H-imidazol-1-yl)propyl]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: 186539
• Molecular Formular: C27H32N4O5
• Molecular Mass: 492.56678
• Monoisotopic Mass: 492.23727014
• SMILES: c12c(cc(=O)c(cc2)NCCCn2cncc2)[C@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@H](c3c2ccc(c(=O)c3)NCCCn2cncc2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C27H32N4O5/c1-17(32)30-21-8-6-18-14-24(34-2)26(35-3)27(36-4)25(18)19-7-9-22(23(33)15-20(19)21)29-10-5-12-31-13-11-28-16-31/h7,9,11,13-16,21H,5-6,8,10,12H2,1-4H3,(H,29,33)(H,30,32)/t21-/m1/s1
• InChIKey: DVBUMXMQLULEMR-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10R)-14-{[3-(1H-imidazol-1-yl)propyl]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-[(10R)-14-{[3-(imidazol-1-yl)propyl]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: 164242449
• PubChem CID: 16396608

CALCULATED PROPERTIES

• Acid pKa: 15.142684
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5679004
• LogD (pH = 7.4): 1.0426451
• Log P: 1.1114473
• Molar Refractivity: 139.8624 cm^3
• Polarizability: 52.15887 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds