(1'S,2S,2'R,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-2'-ylmethyl acetate

• ChemBase ID: 156919
• Molecular Formular: C19H26O7
• Molecular Mass: 366.40554
• Monoisotopic Mass: 366.16785317
• SMILES: CC1=C[C@@H]2[C@](CC1)([C@]1([C@@H]([C@H]([C@H]([C@]31CO3)O2)O)OC(=O)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]12CCC(=C[C@H]1O[C@H]1[C@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3)C
• InChI: InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1
• InChIKey: AUGQEEXBDZWUJY-NMAPUUFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2S,2'R,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• IUPAC Traditional name: (1'S,2S,2'R,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• Synonyms: DAS; 12,13-Epoxytrichothec-9-ene-3,4,15-triol-4,15-diacetate solution; 4β,15-Diacetoxy-3α-hydroxy-12,13 epoxy-trichothec-9-ene solution; Anguidin solution; Diacetoxyscirpenol solution; 12,13-环氧单端孢霉-9-烯-3,4,15-三醇-4,15-二乙酸酯 溶液; 4β,15-双乙酰基-3α-羟基-12,13 环氧基-单端孢霉-9-烯 溶液; 蛇形毒素 溶液; 蛇形菌素 溶液

Database IDs

• CAS Number: 2270-40-8
• EC Number: 200-835-2
• PubChem SID: 24860935; 162251056
• PubChem CID: 15571694

CALCULATED PROPERTIES

• Acid pKa: 13.072308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3769996
• LogD (pH = 7.4): 0.3769987
• Log P: 0.37699962
• Molar Refractivity: 89.0997 cm^3
• Polarizability: 36.219765 Å^3
• Polar Surface Area: 94.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: -20°C

Product Information

• Concentration: 100 μg/mL in acetonitrile
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C19H26O7

DETAILS

Sigma Aldrich - 34137

General description
Certan Vial