(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one

• ChemBase ID: 157468
• Molecular Formular: C21H30O11
• Molecular Mass: 458.4563
• Monoisotopic Mass: 458.17881178
• SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]1(C[C@H]([C@H]([C@]31CO3)O2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2C[C@]3([C@]4([C@@H]2O[C@H]2[C@]3(CO)[C@H](O)C(=O)C(=C2)C)OC4)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3/t9-,10-,11-,13-,14+,15-,16-,17-,18-,19-,20-,21+/m1/s1
• InChIKey: PUMXWMGECQIOGB-SMSDQXDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-one
• IUPAC Traditional name: (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-one
• Synonyms: Deoxynivalenol 3-glucoside solution; 脱氧雪腐镰刀菌烯醇-3-葡萄糖苷 溶液

Database IDs

• CAS Number: 131180-21-7
• EC Number: 200-835-2
• MDL Number: MFCD11114484
• Beilstein Number: 5462389
• PubChem SID: 162251605
• PubChem CID: 71312510

CALCULATED PROPERTIES

• Acid pKa: 12.100976
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -2.7395327
• LogD (pH = 7.4): -2.7395413
• Log P: -2.7395325
• Molar Refractivity: 104.0339 cm^3
• Polarizability: 42.42558 Å^3
• Polar Surface Area: 178.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 42.8 °F; 6 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Concentration: 50 μg/mL in acetonitrile
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C21H30O11

DETAILS

Sigma Aldrich - 32911

General description
Certan Vial