(10S)-3,4,5-trimethoxy-10-(methylamino)-14-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

• ChemBase ID: 182352
• Molecular Formular: C30H40N2O4
• Molecular Mass: 492.6496
• Monoisotopic Mass: 492.29880777
• SMILES: c12c(cc(=O)c(N3C4CC(C3)(CC(C4)(C)C)C)cc2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)N1CC3(CC1CC(C3)(C)C)C)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C30H40N2O4/c1-29(2)14-19-15-30(3,16-29)17-32(19)23-11-9-20-21(13-24(23)33)22(31-4)10-8-18-12-25(34-5)27(35-6)28(36-7)26(18)20/h9,11-13,19,22,31H,8,10,14-17H2,1-7H3/t19?,22-,30?/m0/s1
• InChIKey: CTNUAEJOVUZVNR-JLMMNGPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-3,4,5-trimethoxy-10-(methylamino)-14-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}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-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

Database IDs

• PubChem SID: 164238262
• PubChem CID: 16395425

CALCULATED PROPERTIES

• Acid pKa: 17.075977
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.051364042
• LogD (pH = 7.4): 2.0247402
• Log P: 4.3525515
• Molar Refractivity: 146.257 cm^3
• Polarizability: 55.6484 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds