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

• ChemBase ID: 186061
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: c12c(cc(=O)c(cc2)NCc2ncccc2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCc1ccccn1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C26H29N3O4/c1-27-20-10-8-16-13-23(31-2)25(32-3)26(33-4)24(16)18-9-11-21(22(30)14-19(18)20)29-15-17-7-5-6-12-28-17/h5-7,9,11-14,20,27H,8,10,15H2,1-4H3,(H,29,30)/t20-/m0/s1
• InChIKey: SPIIPQORGSBXPM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241971
• PubChem CID: 6351098

CALCULATED PROPERTIES

• Acid pKa: 17.079386
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8679393
• LogD (pH = 7.4): 0.09456968
• Log P: 2.3465672
• Molar Refractivity: 130.3208 cm^3
• Polarizability: 49.22247 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