(10S)-14-(ethylamino)-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: 190689
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c12c(cc(=O)c(cc2)NCC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CCNc1ccc2c(cc1=O)[C@@H](NC)CCc1c2c(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H28N2O4/c1-6-24-17-10-8-14-15(12-18(17)25)16(23-2)9-7-13-11-19(26-3)21(27-4)22(28-5)20(13)14/h8,10-12,16,23H,6-7,9H2,1-5H3,(H,24,25)/t16-/m0/s1
• InChIKey: BSKKTUATLKRYJW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-(ethylamino)-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-(ethylamino)-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: 164246599
• PubChem CID: 6351034

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 17.079967
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0914072
• LogD (pH = 7.4): -0.13679066
• Log P: 2.1151023
• Molar Refractivity: 113.1359 cm^3
• Polarizability: 42.37043 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds