(2S,4R)-N-[(1S)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide hydrate hydrochloride

• ChemBase ID: 206937
• Molecular Formular: C18H37ClN2O7S
• Molecular Mass: 461.01358
• Monoisotopic Mass: 460.20100021
• SMILES: [C@@H]1(O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)SC)[C@@H](NC(=O)[C@H]1N(C[C@@H](C1)CCC)C)C(O)C.Cl.O
• Canonical SMILES: CCC[C@H]1CN([C@@H](C1)C(=O)N[C@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)C(O)C)C.O.Cl
• InChI: InChI=1S/C18H34N2O6S.ClH.H2O/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H;1H2/t9?,10-,11+,12+,13+,14-,15-,16-,18-;;/m1../s1
• InChIKey: LFZGYTBWUHCAKF-CHHFTPKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[(1S)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide hydrate hydrochloride
• IUPAC Traditional name: (2S,4R)-N-[(1S)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide hydrate hydrochloride

Database IDs

• PubChem SID: 164262847
• PubChem CID: 52994012

CALCULATED PROPERTIES

• Acid pKa: 12.365502
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.7498562
• LogD (pH = 7.4): -0.99001026
• Log P: -0.3168542
• Molar Refractivity: 102.6663 cm^3
• Polarizability: 41.491238 Å^3
• Polar Surface Area: 122.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl, H2O
• Classification: Rare Genuine Natural Compounds