2-{[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}acetic acid

• ChemBase ID: 211718
• Molecular Formular: C23H26N2O7
• Molecular Mass: 442.46174
• Monoisotopic Mass: 442.17400118
• SMILES: c12c(cc(=O)c(cc2)NCC(=O)O)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCC(=O)O)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C23H26N2O7/c1-12(26)25-16-7-5-13-9-19(30-2)22(31-3)23(32-4)21(13)14-6-8-17(24-11-20(28)29)18(27)10-15(14)16/h6,8-10,16H,5,7,11H2,1-4H3,(H,24,27)(H,25,26)(H,28,29)/t16-/m0/s1
• InChIKey: VKVVDPPQTRCHHN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267628
• PubChem CID: 10003468

CALCULATED PROPERTIES

• Acid pKa: 3.5795395
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.3182732
• LogD (pH = 7.4): -2.7362776
• Log P: 0.622544
• Molar Refractivity: 119.1411 cm^3
• Polarizability: 44.558025 Å^3
• Polar Surface Area: 123.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds