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

• ChemBase ID: 186189
• Molecular Formular: C29H41N3O4
• Molecular Mass: 495.65354
• Monoisotopic Mass: 495.30970681
• SMILES: c12c(cc(=O)c(cc2)NC2CC(NC(C2)(C)C)(C)C)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NC1CC(C)(C)NC(C1)(C)C)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C29H41N3O4/c1-28(2)15-18(16-29(3,4)32-28)31-22-12-10-19-20(14-23(22)33)21(30-5)11-9-17-13-24(34-6)26(35-7)27(36-8)25(17)19/h10,12-14,18,21,30,32H,9,11,15-16H2,1-8H3,(H,31,33)/t21-/m0/s1
• InChIKey: JBMCHXRJGVXWSJ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242099
• PubChem CID: 6351188

CALCULATED PROPERTIES

• Acid pKa: 17.079582
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.6345696
• LogD (pH = 7.4): -2.312839
• Log P: 2.796356
• Molar Refractivity: 146.6577 cm^3
• Polarizability: 56.062435 Å^3
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds