sodium 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate

• ChemBase ID: 136775
• Molecular Formular: C34H53NaO8
• Molecular Mass: 612.76959
• Monoisotopic Mass: 612.36381294
• SMILES: CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]1CC[C@@]([C@@H](O1)C)(CC)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)CCc1ccc(c(c1C(=O)[O-])O)C)O.[Na+]
• Canonical SMILES: CC[C@@H](C(=O)[C@H]([C@H]([C@@H](CCc1ccc(c(c1C(=O)[O-])O)C)C)O)C)[C@H]1O[C@](C[C@@H]1C)(CC)[C@H]1CC[C@]([C@@H](O1)C)(O)CC.[Na+]
• InChI: InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+;/m1./s1
• InChIKey: RDHDUYAKDYQPEW-HWLWSTNVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate
• IUPAC Traditional name: sodium 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate
• Synonyms: Lasalocid sodium salt; Lasalocid A sodium salt; Lasalocid A sodium salt solution; 拉沙里菌素 钠盐; 拉沙里菌素 A 钠盐; 拉沙里菌素 A 钠盐 溶液

Database IDs

• CAS Number: 25999-20-6
• EC Number: 200-835-2; 247-400-3
• MDL Number: MFCD00078065
• Beilstein Number: 3875309
• PubChem SID: 162231044; 24860128
• PubChem CID: 6426773

CALCULATED PROPERTIES

• Acid pKa: 2.6407442
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 4.8895116
• LogD (pH = 7.4): 4.160644
• Log P: 7.665259
• Molar Refractivity: 173.6394 cm^3
• Polarizability: 64.00167 Å^3
• Polar Surface Area: 136.35 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 180 °C (dec.)(lit.)
• Flash Point: 42.8 °F; 6 °C

Safety Information

• RTECS: GP4180000
• European Hazard Symbols: Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: 1648; 3462
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36; 25
• Safety Statements: 16-36/37; 28-45
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 3462 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Concentration: 100 ng/μL in acetonitrile
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C34H53NaO8

DETAILS

Sigma Aldrich - 33339

Legal Information
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