(10S)-14-[(2H-1,3-benzodioxol-5-ylmethyl)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: 182162
• Molecular Formular: C28H30N2O6
• Molecular Mass: 490.5476
• Monoisotopic Mass: 490.21038669
• SMILES: c12c(cc(=O)c(cc2)NCc2cc3c(OCO3)cc2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCc1ccc3c(c1)OCO3)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C28H30N2O6/c1-29-20-8-6-17-12-25(32-2)27(33-3)28(34-4)26(17)18-7-9-21(22(31)13-19(18)20)30-14-16-5-10-23-24(11-16)36-15-35-23/h5,7,9-13,20,29H,6,8,14-15H2,1-4H3,(H,30,31)/t20-/m0/s1
• InChIKey: VNCNIXLPLVELFG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-[(2H-1,3-benzodioxol-5-ylmethyl)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-[(2H-1,3-benzodioxol-5-ylmethyl)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: 164238072
• PubChem CID: 16395373

CALCULATED PROPERTIES

• Acid pKa: 17.079493
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.09153647
• LogD (pH = 7.4): 0.8542225
• Log P: 3.1060011
• Molar Refractivity: 138.7668 cm^3
• Polarizability: 52.589867 Å^3
• Polar Surface Area: 87.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds