(10S)-14-{[2-(3,4-dimethoxyphenyl)ethyl]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: 182566
• Molecular Formular: C30H36N2O6
• Molecular Mass: 520.61664
• Monoisotopic Mass: 520.25733688
• SMILES: c12c(cc(=O)c(cc2)NCCc2cc(c(cc2)OC)OC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCCc1ccc(c(c1)OC)OC)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C30H36N2O6/c1-31-22-10-8-19-16-27(36-4)29(37-5)30(38-6)28(19)20-9-11-23(24(33)17-21(20)22)32-14-13-18-7-12-25(34-2)26(15-18)35-3/h7,9,11-12,15-17,22,31H,8,10,13-14H2,1-6H3,(H,32,33)/t22-/m0/s1
• InChIKey: VSSOVXOOLYIGMQ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-{[2-(3,4-dimethoxyphenyl)ethyl]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-{[2-(3,4-dimethoxyphenyl)ethyl]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: 164238476
• PubChem CID: 6351273

CALCULATED PROPERTIES

• Acid pKa: 17.079926
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.24788904
• LogD (pH = 7.4): 1.2041714
• Log P: 3.4560862
• Molar Refractivity: 150.6813 cm^3
• Polarizability: 56.92556 Å^3
• Polar Surface Area: 87.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds