(10S)-14-[(furan-2-ylmethyl)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: 184460
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: c12c(cc(=O)c(cc2)NCc2occc2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCc1ccco1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C25H28N2O5/c1-26-19-9-7-15-12-22(29-2)24(30-3)25(31-4)23(15)17-8-10-20(21(28)13-18(17)19)27-14-16-6-5-11-32-16/h5-6,8,10-13,19,26H,7,9,14H2,1-4H3,(H,27,28)/t19-/m0/s1
• InChIKey: VJBOTEBBSAGECW-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-[(furan-2-ylmethyl)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-[(furan-2-ylmethyl)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: 164240370
• PubChem CID: 6352268

CALCULATED PROPERTIES

• Acid pKa: 17.079351
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.65339655
• LogD (pH = 7.4): 0.29124984
• Log P: 2.5430143
• Molar Refractivity: 125.3908 cm^3
• Polarizability: 46.98956 Å^3
• Polar Surface Area: 81.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds