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

• ChemBase ID: 181336
• Molecular Formular: C28H32N2O5
• Molecular Mass: 476.56408
• Monoisotopic Mass: 476.23112213
• SMILES: c12c(cc(=O)c(cc2)NCc2ccc(cc2)OC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: COc1ccc(cc1)CNc1ccc2c(cc1=O)[C@@H](NC)CCc1c2c(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C28H32N2O5/c1-29-22-12-8-18-14-25(33-3)27(34-4)28(35-5)26(18)20-11-13-23(24(31)15-21(20)22)30-16-17-6-9-19(32-2)10-7-17/h6-7,9-11,13-15,22,29H,8,12,16H2,1-5H3,(H,30,31)/t22-/m0/s1
• InChIKey: SNIHUMXDMVSUJX-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237246
• PubChem CID: 6351364

CALCULATED PROPERTIES

• Acid pKa: 17.079493
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.12695095
• LogD (pH = 7.4): 1.07331
• Log P: 3.3250964
• Molar Refractivity: 139.4631 cm^3
• Polarizability: 52.63827 Å^3
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds