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

• ChemBase ID: 214911
• Molecular Formular: C29H38N2O7
• Molecular Mass: 526.62122
• Monoisotopic Mass: 526.26790157
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)NCCCCCC(=O)O)[C@@H](CC)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)NCCCCCC(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)C
• InChI: InChI=1S/C29H38N2O7/c1-6-16(2)25(28(35)30-13-9-7-8-10-24(33)34)31-23(32)12-11-20-18(4)22-14-21-17(3)15-37-26(21)19(5)27(22)38-29(20)36/h14-16,25H,6-13H2,1-5H3,(H,30,35)(H,31,32)(H,33,34)/t16-,25+/m1/s1
• InChIKey: GXGLXISWNHCODA-CPJLOUKISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270821
• PubChem CID: 16405573

CALCULATED PROPERTIES

• Acid pKa: 4.3115993
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1245348
• LogD (pH = 7.4): 1.3837105
• Log P: 4.338239
• Molar Refractivity: 142.3325 cm^3
• Polarizability: 56.016468 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds