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

• ChemBase ID: 206786
• Molecular Formular: C30H32N2O7
• Molecular Mass: 532.58428
• Monoisotopic Mass: 532.22095137
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=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)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C30H32N2O7/c1-6-15(2)26(29(35)36)32-24(34)14-31-23(33)13-21-16(3)20-12-22-25(19-10-8-7-9-11-19)18(5)38-28(22)17(4)27(20)39-30(21)37/h7-12,15,26H,6,13-14H2,1-5H3,(H,31,33)(H,32,34)(H,35,36)/t15-,26+/m1/s1
• InChIKey: CBRVNTQRIWXFKU-WZQKQDCOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262696
• PubChem CID: 1777192

CALCULATED PROPERTIES

• Acid pKa: 3.8737924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1812592
• LogD (pH = 7.4): 0.5852886
• Log P: 3.8122246
• Molar Refractivity: 144.3198 cm^3
• Polarizability: 57.73468 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds