decyl (2S,3R,4S)-4-[(2S,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: 156851
• Molecular Formular: C46H82O11
• Molecular Mass: 811.13668
• Monoisotopic Mass: 810.58571344
• SMILES: CCCCCCCCCCOC(=O)[C@@H](C)[C@@H]([C@H](C)[C@@H]1[C@@H]([C@H](CC2(O1)CC[C@@](O2)(C)[C@H]1CC[C@@](O1)(CC)[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)C)OC
• Canonical SMILES: CCCCCCCCCCOC(=O)[C@H]([C@@H]([C@@H]([C@H]1OC2(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/C46H82O11/c1-11-13-14-15-16-17-18-19-24-52-42(49)34(8)39(51-10)33(7)40-32(6)35(48)27-45(55-40)23-22-43(9,57-45)37-20-21-44(12-2,54-37)41-30(4)26-36(53-41)38-29(3)25-31(5)46(50,28-47)56-38/h29-41,47-48,50H,11-28H2,1-10H3/t29-,30-,31+,32+,33-,34-,35-,36+,37+,38-,39+,40-,41+,43-,44-,45?,46-/m0/s1
• InChIKey: JNPTWXLIOHMQFI-YXGKGMKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decyl (2S,3R,4S)-4-[(2S,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: decyl (2S,3R,4S)-4-[(2S,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: Monensin decyl ester; 金叶树苷癸酯

Database IDs

• CAS Number: 164066-23-3
• EC Number: 203-726-8
• MDL Number: MFCD00270154
• PubChem SID: 162250988
• PubChem CID: 71312360

CALCULATED PROPERTIES

• Acid pKa: 11.107248
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 8.953471
• LogD (pH = 7.4): 8.953387
• Log P: 8.953472
• Molar Refractivity: 218.6285 cm^3
• Polarizability: 88.61666 Å^3
• Polar Surface Area: 142.37 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Density: 0.900 g/mL at 20 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-36/37
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335
• GHS Precautionary statements: P210-P261-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 1993 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Concentration: in THF (50 mg in 0.5 mL)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C46H82O11

DETAILS

Sigma Aldrich - 69895

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