sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate hydrate

• ChemBase ID: 158447
• Molecular Formular: C42H71NaO12
• Molecular Mass: 790.99571
• Monoisotopic Mass: 790.48432199
• SMILES: CC[C@H]([C@H]1CC[C@@H]([C@@H](O1)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]1[C@H](C[C@H]([C@]2(O1)C=C[C@H]([C@@]1(O2)CC[C@@](O1)(C)[C@H]1CC[C@@]([C@@H](O1)C)(CC)O)O)C)C)O)C)C(=O)[O-].O.[Na+]
• Canonical SMILES: CC[C@H]([C@H]1O[C@]2(C=C[C@H]([C@@]3(O2)CC[C@@](O3)(C)[C@H]2CC[C@]([C@@H](O2)C)(O)CC)O)[C@@H](C[C@@H]1C)C)C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H](CC[C@@H]1C)[C@H](C(=O)[O-])CC)C)O)C.O.[Na+]
• InChI: InChI=1S/C42H70O11.Na.H2O/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33;;/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47);;1H2/q;+1;/p-1/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-;;/m0../s1
• InChIKey: GCVPRXBFNOZQIX-MMUBVBEESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^7.3^5]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate hydrate
• IUPAC Traditional name: sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^7.3^5]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate hydrate
• Synonyms: Salinomycin monosodium salt hydrate; 盐霉素 单钠盐 水合物

Database IDs

• CAS Number: 55721-31-8(anhydrous)
• MDL Number: MFCD00167109
• Beilstein Number: 4901827
• PubChem SID: 24870396; 162252583
• PubChem CID: 45479870
• E Number: E716

CALCULATED PROPERTIES

• Acid pKa: 4.4524813
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): 6.428476
• LogD (pH = 7.4): 4.664844
• Log P: 7.5118465
• Molar Refractivity: 210.9034 cm^3
• Polarizability: 80.05069 Å^3
• Polar Surface Area: 164.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C42H69NaO11 · xH2O

DETAILS

Sigma Aldrich - 46729

Legal Information
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