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

• ChemBase ID: 183515
• Molecular Formular: C29H34N2O5
• Molecular Mass: 490.59066
• Monoisotopic Mass: 490.2467722
• SMILES: c12c(cc(=O)c(cc2)NCCc2ccc(cc2)OC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: COc1ccc(cc1)CCNc1ccc2c(cc1=O)[C@@H](NC)CCc1c2c(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C29H34N2O5/c1-30-23-12-8-19-16-26(34-3)28(35-4)29(36-5)27(19)21-11-13-24(25(32)17-22(21)23)31-15-14-18-6-9-20(33-2)10-7-18/h6-7,9-11,13,16-17,23,30H,8,12,14-15H2,1-5H3,(H,31,32)/t23-/m0/s1
• InChIKey: PEKLFTYWSCSSPK-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-3,4,5-trimethoxy-14-{[2-(4-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-(4-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: 164239425
• PubChem CID: 6351979

CALCULATED PROPERTIES

• Acid pKa: 17.079926
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.40445974
• LogD (pH = 7.4): 1.3618284
• Log P: 3.6137576
• Molar Refractivity: 144.2181 cm^3
• Polarizability: 54.405415 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