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

• ChemBase ID: 185734
• Molecular Formular: C30H36N2O7
• Molecular Mass: 536.61604
• Monoisotopic Mass: 536.2522515
• SMILES: c12c(cc(=O)c(cc2)NCc2cc(c(c(c2)OC)OC)OC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCc1cc(OC)c(c(c1)OC)OC)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C30H36N2O7/c1-31-21-10-8-18-14-26(36-4)29(38-6)30(39-7)27(18)19-9-11-22(23(33)15-20(19)21)32-16-17-12-24(34-2)28(37-5)25(13-17)35-3/h9,11-15,21,31H,8,10,16H2,1-7H3,(H,32,33)/t21-/m0/s1
• InChIKey: BNUVRLGTFNIDFK-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241644
• PubChem CID: 16396375

CALCULATED PROPERTIES

• Acid pKa: 17.079493
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.18751444
• LogD (pH = 7.4): 0.7579786
• Log P: 3.0097537
• Molar Refractivity: 152.3895 cm^3
• Polarizability: 57.685318 Å^3
• Polar Surface Area: 96.51 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds