N-(2-hydroxyethyl)-N-[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]nonanamide

• ChemBase ID: 1737
• Molecular Formular: C17H35NO7
• Molecular Mass: 365.4623
• Monoisotopic Mass: 365.24135247
• SMILES: CCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
• Canonical SMILES: OCCN(C(=O)CCCCCCCC)C[C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)O
• InChI: InChI=1S/C17H35NO7/c1-2-3-4-5-6-7-8-15(23)18(9-10-19)11-13(21)16(24)17(25)14(22)12-20/h13-14,16-17,19-22,24-25H,2-12H2,1H3/t13-,14-,16+,17+/m1/s1
• InChIKey: REPLXGVUTGZQCG-JHNDHUHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]nonanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]nonanamide
• Synonyms: Hg9a-9, Nonanoyl-N-Hydroxyethylglucamide

Database IDs

• PubChem SID: 46508384; 160965193
• PubChem CID: 46936271

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.646304
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -1.1165345
• LogD (pH = 7.4): -1.1165346
• Log P: -1.1165322
• Molar Refractivity: 92.9268 cm^3
• Polarizability: 37.079826 Å^3
• Polar Surface Area: 141.69 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 0.31
• LOG S: -1.56
• Solubility (Water): 9.98e+00 g/l

DETAILS

DrugBank - DB01970

Drug information: experimental