(10S)-14-{[(2,3-dimethoxyphenyl)methyl]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: 185349
• Molecular Formular: C29H34N2O6
• Molecular Mass: 506.59006
• Monoisotopic Mass: 506.24168682
• SMILES: c12c(cc(=O)c(cc2)NCc2c(c(OC)ccc2)OC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCc1cccc(c1OC)OC)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C29H34N2O6/c1-30-21-12-10-17-14-25(34-3)28(36-5)29(37-6)26(17)19-11-13-22(23(32)15-20(19)21)31-16-18-8-7-9-24(33-2)27(18)35-4/h7-9,11,13-15,21,30H,10,12,16H2,1-6H3,(H,31,32)/t21-/m0/s1
• InChIKey: RSQVAKQWISDOJT-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-{[(2,3-dimethoxyphenyl)methyl]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-{[(2,3-dimethoxyphenyl)methyl]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: 164241259
• PubChem CID: 6353377

CALCULATED PROPERTIES

• Acid pKa: 17.079487
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.029306566
• LogD (pH = 7.4): 0.9156566
• Log P: 3.1674252
• Molar Refractivity: 145.9263 cm^3
• Polarizability: 55.159306 Å^3
• Polar Surface Area: 87.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds