(2S)-3-(1H-indol-3-yl)-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid

• ChemBase ID: 218490
• Molecular Formular: C28H28N2O6
• Molecular Mass: 488.53172
• Monoisotopic Mass: 488.19473663
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H28N2O6/c1-15-19-10-16-8-9-28(2,3)36-23(16)13-24(19)35-27(34)20(15)12-25(31)30-22(26(32)33)11-17-14-29-21-7-5-4-6-18(17)21/h4-7,10,13-14,22,29H,8-9,11-12H2,1-3H3,(H,30,31)(H,32,33)/t22-/m0/s1
• InChIKey: GTWANBIHJLEPFL-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164274400
• PubChem CID: 16408452

CALCULATED PROPERTIES

• Acid pKa: 3.6105459
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9599543
• LogD (pH = 7.4): 0.5058081
• Log P: 3.8451385
• Molar Refractivity: 132.8878 cm^3
• Polarizability: 52.339096 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds