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

• ChemBase ID: 184301
• Molecular Formular: C28H32N2O4
• Molecular Mass: 460.56468
• Monoisotopic Mass: 460.23620751
• SMILES: c12c(cc(=O)c(cc2)NCCc2ccccc2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCCc1ccccc1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C28H32N2O4/c1-29-22-12-10-19-16-25(32-2)27(33-3)28(34-4)26(19)20-11-13-23(24(31)17-21(20)22)30-15-14-18-8-6-5-7-9-18/h5-9,11,13,16-17,22,29H,10,12,14-15H2,1-4H3,(H,30,31)/t22-/m0/s1
• InChIKey: QNWLRLYUDWCCDP-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240211
• PubChem CID: 6352258

CALCULATED PROPERTIES

• Acid pKa: 17.079926
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.56184185
• LogD (pH = 7.4): 1.519496
• Log P: 3.7714288
• Molar Refractivity: 137.7549 cm^3
• Polarizability: 51.893833 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds