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

• ChemBase ID: 186098
• Molecular Formular: C28H34N2O5
• Molecular Mass: 478.57996
• Monoisotopic Mass: 478.2467722
• SMILES: c12c(cc(=O)c(cc2)NC(CCc2occc2)C)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NC(CCc1ccco1)C)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C28H34N2O5/c1-17(8-10-19-7-6-14-35-19)30-23-13-11-20-21(16-24(23)31)22(29-2)12-9-18-15-25(32-3)27(33-4)28(34-5)26(18)20/h6-7,11,13-17,22,29H,8-10,12H2,1-5H3,(H,30,31)/t17?,22-/m0/s1
• InChIKey: YJTLNOGAEPUTRY-UGNFMNBCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242008
• PubChem CID: 16396468

CALCULATED PROPERTIES

• Acid pKa: 17.079607
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.32665747
• LogD (pH = 7.4): 1.2849702
• Log P: 3.5369117
• Molar Refractivity: 139.3196 cm^3
• Polarizability: 52.437572 Å^3
• Polar Surface Area: 81.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds