(2S,3R)-3-methyl-2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanoic acid

• ChemBase ID: 215196
• Molecular Formular: C23H29NO7
• Molecular Mass: 431.47886
• Monoisotopic Mass: 431.19440227
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)C
• InChI: InChI=1S/C23H29NO7/c1-6-12(2)20(22(27)28)24-17(25)11-29-16-10-15-14(7-8-23(4,5)31-15)21-19(16)13(3)9-18(26)30-21/h9-10,12,20H,6-8,11H2,1-5H3,(H,24,25)(H,27,28)/t12-,20+/m1/s1
• InChIKey: GIVDTQGSLDTLAB-ODXCJYRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164271106
• PubChem CID: 16405819

CALCULATED PROPERTIES

• Acid pKa: 3.1541052
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9022648
• LogD (pH = 7.4): -0.23062463
• Log P: 3.2225487
• Molar Refractivity: 112.7032 cm^3
• Polarizability: 43.820175 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds