N-[(10S)-14-[(2-ethylhexyl)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: 209048
• Molecular Formular: C29H40N2O5
• Molecular Mass: 496.6383
• Monoisotopic Mass: 496.29372239
• SMILES: c12c(cc(=O)c(cc2)NCC(CC)CCCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCCCC(CNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C)CC
• InChI: InChI=1S/C29H40N2O5/c1-7-9-10-19(8-2)17-30-24-14-12-21-22(16-25(24)33)23(31-18(3)32)13-11-20-15-26(34-4)28(35-5)29(36-6)27(20)21/h12,14-16,19,23H,7-11,13,17H2,1-6H3,(H,30,33)(H,31,32)/t19?,23-/m0/s1
• InChIKey: YACNQIPSKSZAOX-BVHINDKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(2-ethylhexyl)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-[(2-ethylhexyl)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: 164264958
• PubChem CID: 16402572

CALCULATED PROPERTIES

• Acid pKa: 15.157537
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.1445155
• LogD (pH = 7.4): 4.1668463
• Log P: 4.1671386
• Molar Refractivity: 145.2047 cm^3
• Polarizability: 55.02013 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds