methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-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

• ChemBase ID: 157233
• Molecular Formular: C37H64O11
• Molecular Mass: 684.89746
• Monoisotopic Mass: 684.44486287
• 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)OC)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
• Canonical SMILES: COC(=O)[C@H]([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]2O[C@@](O)(CO)[C@@H](C[C@@H]2C)C)C[C@@H]([C@H]1C)O)C)OC)C
• InChI: InChI=1S/C37H64O11/c1-11-35(32-21(3)17-27(44-32)29-20(2)16-22(4)37(41,19-38)47-29)13-12-28(45-35)34(8)14-15-36(48-34)18-26(39)23(5)31(46-36)24(6)30(42-9)25(7)33(40)43-10/h20-32,38-39,41H,11-19H2,1-10H3/t20-,21-,22+,23+,24-,25-,26-,27+,28+,29-,30+,31-,32+,34-,35-,36+,37-/m0/s1
• InChIKey: PFRZSHIENRKVSE-QNAGYLPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-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
• IUPAC Traditional name: methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-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
• Synonyms: Methyl monensin; Monensin methyl ester; 甲基莫能菌素酯; 莫能菌素甲酯

Database IDs

• CAS Number: 28636-21-7
• Beilstein Number: 3641733
• PubChem SID: 162251370
• PubChem CID: 14163894

CALCULATED PROPERTIES

• Acid pKa: 11.107248
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 4.96216
• LogD (pH = 7.4): 4.962076
• Log P: 4.962161
• Molar Refractivity: 177.1489 cm^3
• Polarizability: 72.09697 Å^3
• Polar Surface Area: 142.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310
• GHS Precautionary statements: P280-P301 + P310-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (TLC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C37H64O11

DETAILS

Sigma Aldrich - 30552

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH