(1'S,2R,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: 133736
• 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-ZLJUKNTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,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: diacetoxyscirpenol
• Synonyms: Diacetoxyscirpenol; 12,13-环氧单端孢霉-9-烯-3,4,15-三醇-4,15-二乙酸酯; 4β,15-双乙酰基-3α-羟基-12,13 环氧基-单端孢霉-9-烯; 蛇形毒素; 蛇形菌素

Database IDs

• CAS Number: 2270-40-8
• EC Number: 218-873-3
• MDL Number: MFCD00866334
• Beilstein Number: 1354986
• PubChem SID: 162228013; 24893292
• PubChem CID: 91518

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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

PROPERTIES

Safety Information

• RTECS: YD0112000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3462
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-36/38
• Safety Statements: 53-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H315-H319-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3462 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Biological Source: from Fusarium sambucinum