2,3,4,5,6-pentahydroxy-N-(3-{[3-(2,3,4,5,6-pentahydroxyhexanamido)propyl]amino}propyl)hexanamide

• ChemBase ID: 171559
• Molecular Formular: C18H37N3O12
• Molecular Mass: 487.49928
• Monoisotopic Mass: 487.23772364
• SMILES: C(CCNC(=O)C(C(C(C(CO)O)O)O)O)NCCCNC(=O)C(C(C(C(CO)O)O)O)O
• Canonical SMILES: OCC(C(C(C(C(=O)NCCCNCCCNC(=O)C(C(C(C(CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C18H37N3O12/c22-7-9(24)11(26)13(28)15(30)17(32)20-5-1-3-19-4-2-6-21-18(33)16(31)14(29)12(27)10(25)8-23/h9-16,19,22-31H,1-8H2,(H,20,32)(H,21,33)
• InChIKey: CLNVCDMSZJMEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,6-pentahydroxy-N-(3-{[3-(2,3,4,5,6-pentahydroxyhexanamido)propyl]amino}propyl)hexanamide
• IUPAC Traditional name: 2,3,4,5,6-pentahydroxy-N-(3-{[3-(2,3,4,5,6-pentahydroxyhexanamido)propyl]amino}propyl)hexanamide
• Synonyms: N,N-[Iminobis(trimethylene)]bis-D-gluconamide

Database IDs

• CAS Number: 86303-20-0
• PubChem SID: 164227469
• PubChem CID: 5233915

CALCULATED PROPERTIES

• Acid pKa: 10.20396
• H Acceptors: 13
• H Donor: 13
• LogD (pH = 5.5): -11.629767
• LogD (pH = 7.4): -11.081521
• Log P: -8.549277
• Molar Refractivity: 110.466 cm^3
• Polarizability: 44.494354 Å^3
• Polar Surface Area: 272.53 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; Methanol
• Apperance: Off-White Solid
• Melting Point: 103-105°C

Safety Information

• Storage Condition: -20°C Freezer