(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-[hydroxy(13C)methyl]-1',5'-bis(13C)methyl-4'-oxo(1',2,2',3,3',4',5',6',7',9',10',11'-13C12)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-10'-yl (1,2-13C2)acetate

• ChemBase ID: 157184
• Molecular Formular: C17H22O7
• Molecular Mass: 355.22751225
• Monoisotopic Mass: 355.19358529
• SMILES: [13CH3][13C]1=[13CH][13C@@H]2[13C@]([13C@@H]([13C]1=O)O)([13C@]1([13CH2][13C@H]([13C@H]([13C@]31[13CH2]O3)O2)O[13C](=O)[13CH3])[13CH3])[13CH2]O
• Canonical SMILES: O[13CH2][13C@@]12[13C@@H]([13CH]=[13C]([13C](=O)[13C@H]1O)[13CH3])O[13C@H]1[13C@]3([13C@]2([13CH3])[13CH2][13C@H]1O[13C](=O)[13CH3])[13CH2]O3
• InChI: InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1
• InChIKey: ADFIQZBYNGPCGY-CJTIMMQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-[hydroxy(^1^3C)methyl]-1',5'-bis(^1^3C)methyl-4'-oxo(1',2,2',3,3',4',5',6',7',9',10',11'-^1^3C₁₂)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-10'-yl (1,2-^1^3C₂)acetate
• IUPAC Traditional name: (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-[hydroxy(^1^3C)methyl]-1',5'-bis(^1^3C)methyl-4'-oxo(1',2,2',3,3',4',5',6',7',9',10',11'-^1^3C₁₂)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-10'-yl (1,2-^1^3C₂)acetate
• Synonyms: 3-Acetyldeoxynivalenol-13C17 solution; 3-Acetyl-DON 13C labeled; 3-乙酰基呕吐毒素-13C 标记; 3-乙酰脱氧雪腐镰刀菌烯醇-13C17 溶液

Database IDs

• EC Number: 200-835-2
• MDL Number: MFCD11114485
• PubChem SID: 162251321
• PubChem CID: 71312415

CALCULATED PROPERTIES

• Acid pKa: 12.749203
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5275715
• LogD (pH = 7.4): -0.5275734
• Log P: -0.5275715
• Molar Refractivity: 80.7721 cm^3
• Polarizability: 32.5023 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+17

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302 + H312 + H332-H319
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: -20°C

Product Information

• Concentration: 25 μg/mL in acetonitrile
• Grade: analytical standard
• Empirical Formula (Hill Notation): 13C17H22O7

DETAILS

Sigma Aldrich - 32962

General description
Certan Vial