(2S,4R)-N-[(1R,2R)-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: 157037
• Molecular Formular: C18H37ClN2O7S
• Molecular Mass: 461.01358
• Monoisotopic Mass: 460.20100021
• SMILES: CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)[C@@H](C)O.O.Cl
• 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@H](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-DCNJEFSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[(1R,2R)-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: lincomycin hydrate hydrochloride
• Synonyms: Lincomycin hydrochloride monohydrate; 林可霉素 盐酸盐 一水合物

Database IDs

• CAS Number: 7179-49-9
• EC Number: 212-726-7
• MDL Number: MFCD00167245
• PubChem SID: 24870111; 162251174
• PubChem CID: 71476

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

Safety Information

• RTECS: RH6315500
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C18H34N2O6S · HCl · H2O

DETAILS

Sigma Aldrich - 31727

Legal Information
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