N-[(10S)-14-[(furan-2-ylmethyl)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: 184748
• Molecular Formular: C26H28N2O6
• Molecular Mass: 464.51032
• Monoisotopic Mass: 464.19473663
• SMILES: c12c(cc(=O)c(cc2)NCc2occc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCc2ccco2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C26H28N2O6/c1-15(29)28-20-9-7-16-12-23(31-2)25(32-3)26(33-4)24(16)18-8-10-21(22(30)13-19(18)20)27-14-17-6-5-11-34-17/h5-6,8,10-13,20H,7,9,14H2,1-4H3,(H,27,30)(H,28,29)/t20-/m0/s1
• InChIKey: PFWWEZWTUCRLHY-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(furan-2-ylmethyl)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-[(furan-2-ylmethyl)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: 164240658
• PubChem CID: 6574096

CALCULATED PROPERTIES

• Acid pKa: 14.8140955
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9291518
• LogD (pH = 7.4): 1.9292787
• Log P: 1.9292804
• Molar Refractivity: 130.06 cm^3
• Polarizability: 48.609024 Å^3
• Polar Surface Area: 99.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds