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

• ChemBase ID: 186042
• Molecular Formular: C29H34N2O5
• Molecular Mass: 490.59066
• Monoisotopic Mass: 490.2467722
• SMILES: c12c(cc(=O)c(cc2)NCCc2c(OC)cccc2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCCc1ccccc1OC)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C29H34N2O5/c1-30-22-12-10-19-16-26(34-3)28(35-4)29(36-5)27(19)20-11-13-23(24(32)17-21(20)22)31-15-14-18-8-6-7-9-25(18)33-2/h6-9,11,13,16-17,22,30H,10,12,14-15H2,1-5H3,(H,31,32)/t22-/m0/s1
• InChIKey: KMSVSSASDACYAY-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-3,4,5-trimethoxy-14-{[2-(2-methoxyphenyl)ethyl]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-{[2-(2-methoxyphenyl)ethyl]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: 164241952
• PubChem CID: 6351092

CALCULATED PROPERTIES

• Acid pKa: 17.079926
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.40793267
• LogD (pH = 7.4): 1.3618733
• Log P: 3.6137576
• Molar Refractivity: 144.2181 cm^3
• Polarizability: 54.406937 Å^3
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds