(3R)-3-{[(10S)-3,4,5-trimethoxy-10-(methylamino)-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}azepan-2-one

• ChemBase ID: 189144
• Molecular Formular: C26H33N3O5
• Molecular Mass: 467.55732
• Monoisotopic Mass: 467.24202117
• SMILES: c12c(cc(=O)c(N[C@H]3C(=O)NCCCC3)cc2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)N[C@@H]1CCCCNC1=O)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C26H33N3O5/c1-27-18-10-8-15-13-22(32-2)24(33-3)25(34-4)23(15)16-9-11-19(21(30)14-17(16)18)29-20-7-5-6-12-28-26(20)31/h9,11,13-14,18,20,27H,5-8,10,12H2,1-4H3,(H,28,31)(H,29,30)/t18-,20+/m0/s1
• InChIKey: HXHQZOCYHNLIDL-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(10S)-3,4,5-trimethoxy-10-(methylamino)-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}azepan-2-one
• IUPAC Traditional name: (3R)-3-{[(10S)-3,4,5-trimethoxy-10-(methylamino)-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}azepan-2-one

Database IDs

• PubChem SID: 164245054
• PubChem CID: 16397258

CALCULATED PROPERTIES

• Acid pKa: 13.742311
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.4815285
• LogD (pH = 7.4): -0.536432
• Log P: 1.7153336
• Molar Refractivity: 133.0781 cm^3
• Polarizability: 50.22746 Å^3
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds