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

• ChemBase ID: 215178
• Molecular Formular: C29H39N3O9
• Molecular Mass: 573.63466
• Monoisotopic Mass: 573.26862984
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCC(=O)N[C@H](C(=O)NCCCC(=O)O)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)NCCCC(=O)O)NC(=O)CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)C
• InChI: InChI=1S/C29H39N3O9/c1-6-16(2)26(28(38)30-11-7-8-23(35)36)32-21(33)14-31-22(34)15-39-20-13-19-18(9-10-29(4,5)41-19)27-25(20)17(3)12-24(37)40-27/h12-13,16,26H,6-11,14-15H2,1-5H3,(H,30,38)(H,31,34)(H,32,33)(H,35,36)/t16-,26-/m0/s1
• InChIKey: ZBIZBROUWHRQBT-QMTYFTJSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271088
• PubChem CID: 16405803

CALCULATED PROPERTIES

• Acid pKa: 4.220631
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.23847608
• LogD (pH = 7.4): -1.4816741
• Log P: 1.5376562
• Molar Refractivity: 147.7646 cm^3
• Polarizability: 57.356422 Å^3
• Polar Surface Area: 169.36 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds