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

• ChemBase ID: 185315
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: c12c(cc(=O)c(cc2)NCc2cnccc2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCc1cccnc1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C26H29N3O4/c1-27-20-9-7-17-12-23(31-2)25(32-3)26(33-4)24(17)18-8-10-21(22(30)13-19(18)20)29-15-16-6-5-11-28-14-16/h5-6,8,10-14,20,27H,7,9,15H2,1-4H3,(H,29,30)/t20-/m0/s1
• InChIKey: UCAJJBBACQVBBG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241225
• PubChem CID: 6353372

CALCULATED PROPERTIES

• Acid pKa: 17.079489
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.94001585
• LogD (pH = 7.4): 0.013219979
• Log P: 2.2650952
• Molar Refractivity: 130.843 cm^3
• Polarizability: 49.221622 Å^3
• Polar Surface Area: 81.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds