sodium (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate hydrate

• ChemBase ID: 158238
• Molecular Formular: C36H63NaO12
• Molecular Mass: 710.86799
• Monoisotopic Mass: 710.42172174
• SMILES: CC[C@]1(CC[C@@H](O1)[C@@]1(CC[C@@]2(O1)C[C@@H]([C@H]([C@H](O2)[C@@H](C)[C@H]([C@H](C)C(=O)[O-])OC)C)O)C)[C@H]1[C@H](C[C@@H](O1)[C@@H]1[C@H](C[C@H](C(O1)(CO)O)C)C)C.O.[Na+]
• Canonical SMILES: CO[C@H]([C@@H]([C@H]1O[C@@]2(CC[C@@](O2)(C)[C@H]2CC[C@@](O2)(CC)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2OC(O)(CO)[C@@H](C[C@@H]2C)C)C[C@@H]([C@H]1C)O)C)[C@@H](C(=O)[O-])C.O.[Na+]
• InChI: InChI=1S/C36H62O11.Na.H2O/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40;;/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40);;1H2/q;+1;/p-1/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36?;;/m0../s1
• InChIKey: UKNOERUVQVZLSH-PTBDVPITSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate hydrate
• IUPAC Traditional name: sodium (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate hydrate
• Synonyms: Monensin sodium salt hydrate; 莫能菌素 钠盐 一水合物

Database IDs

• CAS Number: 22373-78-0(anhydrous)
• EC Number: 244-941-7
• PubChem SID: 162252374
• PubChem CID: 71312633
• E Number: E714

CALCULATED PROPERTIES

• Acid pKa: 4.23616
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): 3.5317411
• LogD (pH = 7.4): 1.8076522
• Log P: 4.816267
• Molar Refractivity: 183.2169 cm^3
• Polarizability: 69.90572 Å^3
• Polar Surface Area: 156.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: JH2830000
• European Hazard Symbols: Toxic (T)
• UN Number: 3462
• 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: H300
• GHS Precautionary statements: P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3462 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C36H61NaO11 · xH2O

DETAILS

Sigma Aldrich - 46468

Legal Information
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