(2'R,4'S,7'R,9'R,10'R,11'S)-2'-{[(1,2-13C2)acetyloxy](13C)methyl}-10',11'-dihydroxy-1',5'-bis(13C)methyl(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-4'-yl 3-(13C)methyl(1,2,3,4-13C4)butanoate

• ChemBase ID: 157195
• Molecular Formular: C22H32O8
• Molecular Mass: 446.32308644
• Monoisotopic Mass: 446.28352442
• SMILES: [13CH3][13C]1=[13CH][13C@@H]2[13C@]([13CH2][13C@@H]1O[13C](=O)[13CH2][13CH]([13CH3])[13CH3])([13C]1([13C@@H]([13C@H]([13C@H]([13C]31[13CH2]O3)O2)O)O)[13CH3])[13CH2]O[13C](=O)[13CH3]
• Canonical SMILES: [13CH3][13CH]([13CH2][13C](=O)O[13C@H]1[13CH2][13C@@]2([13CH2]O[13C](=O)[13CH3])[13C@@H]([13CH]=[13C]1[13CH3])O[13C@H]1[13C]3([13C]2([13CH3])[13C@H](O)[13C@H]1O)[13CH2]O3)[13CH3]
• InChI: InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20?,21+,22?/m0/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+1,18+1,19+1,20+1,21+1,22+1
• InChIKey: PNKLMTPXERFKEN-HWEXPNQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'R,4'S,7'R,9'R,10'R,11'S)-2'-{[(1,2-^1^3C₂)acetyloxy](^1^3C)methyl}-10',11'-dihydroxy-1',5'-bis(^1^3C)methyl(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-4'-yl 3-(^1^3C)methyl(1,2,3,4-^1^3C₄)butanoate
• IUPAC Traditional name: (2'R,4'S,7'R,9'R,10'R,11'S)-2'-{[(1,2-^1^3C₂)acetyloxy](^1^3C)methyl}-10',11'-dihydroxy-1',5'-bis(^1^3C)methyl(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-4'-yl 3-(^1^3C)methyl(1,2,3,4-^1^3C₄)butanoate
• Synonyms: HT-2 Toxin-13C22 solution; HT-2 毒素-13C22 溶液

Database IDs

• EC Number: 200-835-2
• PubChem SID: 162251332
• PubChem CID: 71312419

CALCULATED PROPERTIES

• Acid pKa: 12.975641
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.57831216
• LogD (pH = 7.4): 0.57831097
• Log P: 0.57831216
• Molar Refractivity: 104.3917 cm^3
• Polarizability: 42.37075 Å^3
• Polar Surface Area: 114.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F
• Mass Shift: M+22

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-H319-H332
• 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, for environmental analysis
• Empirical Formula (Hill Notation): 13C22H32O8

DETAILS

Sigma Aldrich - 33842

General description
Certan Vial