(10S)-14-(dodecylamino)-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: 185302
• Molecular Formular: C32H48N2O4
• Molecular Mass: 524.73452
• Monoisotopic Mass: 524.36140803
• SMILES: c12c(cc(=O)c(cc2)NCCCCCCCCCCCC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CCCCCCCCCCCCNc1ccc2c(cc1=O)[C@@H](NC)CCc1c2c(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C32H48N2O4/c1-6-7-8-9-10-11-12-13-14-15-20-34-27-19-17-24-25(22-28(27)35)26(33-2)18-16-23-21-29(36-3)31(37-4)32(38-5)30(23)24/h17,19,21-22,26,33H,6-16,18,20H2,1-5H3,(H,34,35)/t26-/m0/s1
• InChIKey: UMUYWICNLZAHBC-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-(dodecylamino)-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-(dodecylamino)-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: 164241212
• PubChem CID: 16396249

CALCULATED PROPERTIES

• Acid pKa: 17.079948
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4275546
• LogD (pH = 7.4): 4.3867893
• Log P: 6.638743
• Molar Refractivity: 159.0689 cm^3
• Polarizability: 60.798912 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds