(2S,3R)-3-methyl-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid

• ChemBase ID: 205223
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C28H29NO6/c1-6-14(2)24(27(31)32)29-22(30)13-20-15(3)19-12-21-23(18-10-8-7-9-11-18)17(5)34-26(21)16(4)25(19)35-28(20)33/h7-12,14,24H,6,13H2,1-5H3,(H,29,30)(H,31,32)/t14-,24+/m1/s1
• InChIKey: IDQAPIAOEFXQBG-SHACYNPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164261133
• PubChem CID: 1772326

CALCULATED PROPERTIES

• Acid pKa: 3.5621412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.985645
• LogD (pH = 7.4): 1.5616275
• Log P: 4.917508
• Molar Refractivity: 131.5163 cm^3
• Polarizability: 52.843792 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds