N-[(10S)-14-[(3-ethoxypropyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 208931
• Molecular Formular: C26H34N2O6
• Molecular Mass: 470.55796
• Monoisotopic Mass: 470.24168682
• SMILES: c12c(cc(=O)c(cc2)NCCCOCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCOCCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C26H34N2O6/c1-6-34-13-7-12-27-21-11-9-18-19(15-22(21)30)20(28-16(2)29)10-8-17-14-23(31-3)25(32-4)26(33-5)24(17)18/h9,11,14-15,20H,6-8,10,12-13H2,1-5H3,(H,27,30)(H,28,29)/t20-/m0/s1
• InChIKey: VGQCINHMFNBCAO-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(3-ethoxypropyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10S)-14-[(3-ethoxypropyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

Database IDs

• PubChem SID: 164264841
• PubChem CID: 16402501

CALCULATED PROPERTIES

• Acid pKa: 15.136185
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5049987
• LogD (pH = 7.4): 1.5142338
• Log P: 1.5143528
• Molar Refractivity: 133.714 cm^3
• Polarizability: 50.204124 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds