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

• ChemBase ID: 185594
• Molecular Formular: C29H34N2O6
• Molecular Mass: 506.59006
• Monoisotopic Mass: 506.24168682
• SMILES: c12c(cc(=O)c(cc2)NCc2cc(cc(c2)OC)OC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: COc1cc(CNc2ccc3c(cc2=O)[C@@H](NC)CCc2c3c(OC)c(c(c2)OC)OC)cc(c1)OC
• InChI: InChI=1S/C29H34N2O6/c1-30-23-9-7-18-13-26(35-4)28(36-5)29(37-6)27(18)21-8-10-24(25(32)15-22(21)23)31-16-17-11-19(33-2)14-20(12-17)34-3/h8,10-15,23,30H,7,9,16H2,1-6H3,(H,31,32)/t23-/m0/s1
• InChIKey: RXMPWBKTUWGCMI-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241504
• PubChem CID: 6353489

CALCULATED PROPERTIES

• Acid pKa: 17.079493
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.029988585
• LogD (pH = 7.4): 0.91564804
• Log P: 3.1674252
• Molar Refractivity: 145.9263 cm^3
• Polarizability: 55.157593 Å^3
• Polar Surface Area: 87.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds