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

• ChemBase ID: 206759
• Molecular Formular: C31H34N2O7
• Molecular Mass: 546.61086
• Monoisotopic Mass: 546.23660144
• SMILES: c12c(c(c(c(=O)o1)CCC(=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)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C31H34N2O7/c1-6-16(2)27(30(36)37)33-25(35)15-32-24(34)13-12-21-17(3)22-14-23-26(20-10-8-7-9-11-20)19(5)39-29(23)18(4)28(22)40-31(21)38/h7-11,14,16,27H,6,12-13,15H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/t16-,27+/m1/s1
• InChIKey: WNFVFFJPQGXZIU-JWIGPWBQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262669
• PubChem CID: 1777116

CALCULATED PROPERTIES

• Acid pKa: 3.9785967
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.726749
• LogD (pH = 7.4): 1.085573
• Log P: 4.2567935
• Molar Refractivity: 148.9208 cm^3
• Polarizability: 59.57567 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds