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

• ChemBase ID: 182411
• Molecular Formular: C27H37N3O4
• Molecular Mass: 467.60038
• Monoisotopic Mass: 467.27840668
• SMILES: c12c(cc(=O)c(cc2)NCCN2CCCCC2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCCN1CCCCC1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C27H37N3O4/c1-28-21-10-8-18-16-24(32-2)26(33-3)27(34-4)25(18)19-9-11-22(23(31)17-20(19)21)29-12-15-30-13-6-5-7-14-30/h9,11,16-17,21,28H,5-8,10,12-15H2,1-4H3,(H,29,31)/t21-/m0/s1
• InChIKey: WNPWUOPAHIUPAL-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238321
• PubChem CID: 6351263

CALCULATED PROPERTIES

• Acid pKa: 17.07986
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7149704
• LogD (pH = 7.4): -0.076007254
• Log P: 2.627305
• Molar Refractivity: 138.5484 cm^3
• Polarizability: 52.377457 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds