(10S)-14-[(2-hydroxyethyl)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: 180892
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: c12c(cc(=O)c(cc2)NCCO)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: OCCNc1ccc2c(cc1=O)[C@@H](NC)CCc1c2c(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H28N2O5/c1-23-16-7-5-13-11-19(27-2)21(28-3)22(29-4)20(13)14-6-8-17(24-9-10-25)18(26)12-15(14)16/h6,8,11-12,16,23,25H,5,7,9-10H2,1-4H3,(H,24,26)/t16-/m0/s1
• InChIKey: KLSCAHCFZYGZPQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-[(2-hydroxyethyl)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-hydroxyethyl)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: 164236802
• PubChem CID: 6351078

CALCULATED PROPERTIES

• Acid pKa: 15.574452
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.1307175
• LogD (pH = 7.4): -1.1836035
• Log P: 1.0681925
• Molar Refractivity: 114.6796 cm^3
• Polarizability: 42.99853 Å^3
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds