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

• ChemBase ID: 220846
• Molecular Formular: C32H43N3O8
• Molecular Mass: 597.69912
• Monoisotopic Mass: 597.30501535
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)N[C@H](C(=O)NCCCCCC(=O)O)[C@H](CC)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: C[C@H]([C@@H](C(=O)NCCCCCC(=O)O)NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)c(oc3c(c2oc1=O)C)C)CC
• InChI: InChI=1S/C32H43N3O8/c1-7-17(2)28(31(40)33-14-10-8-9-11-27(38)39)35-26(37)16-34-25(36)13-12-22-19(4)24-15-23-18(3)21(6)42-29(23)20(5)30(24)43-32(22)41/h15,17,28H,7-14,16H2,1-6H3,(H,33,40)(H,34,36)(H,35,37)(H,38,39)/t17-,28-/m0/s1
• InChIKey: RVAMZYFJKPKHEC-HPGBDJQBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276756
• PubChem CID: 42648683

CALCULATED PROPERTIES

• Acid pKa: 4.311591
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.2188134
• LogD (pH = 7.4): 0.4779855
• Log P: 3.4325175
• Molar Refractivity: 160.2857 cm^3
• Polarizability: 62.695522 Å^3
• Polar Surface Area: 164.04 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds