(3S)-14,16-dihydroxy-3-(13C)methyl-3,4,5,6,7,8,9,10-octahydro(1,3,4,5,6,7,8,9,10,11,12,12a,13,14,15,16,16a-13C17)-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase ID: 157255
• Molecular Formular: C18H22O5
• Molecular Mass: 336.23206708
• Monoisotopic Mass: 336.20711089
• SMILES: [13CH3][13C@H]1[13CH2][13CH2][13CH2][13C](=O)[13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13c]2[13cH][13c]([13cH][13c]([13c]2[13C](=O)O1)O)O
• Canonical SMILES: [13CH3][13C@H]1[13CH2][13CH2][13CH2][13C](=O)[13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13c]2[13c]([13C](=O)O1)[13c](O)[13cH][13c]([13cH]2)O
• InChI: InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/t12-/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
• InChIKey: MBMQEIFVQACCCH-FQAACDCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-14,16-dihydroxy-3-(^1^3C)methyl-3,4,5,6,7,8,9,10-octahydro(1,3,4,5,6,7,8,9,10,11,12,12a,13,14,15,16,16a-^1^3C₁₇)-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC Traditional name: (3S)-14,16-dihydroxy-3-(^1^3C)methyl-4,5,6,8,9,10-hexahydro(1,3,4,5,6,7,8,9,10,11,12,12a,13,14,15,16,16a-^1^3C₁₇)-3H-2-benzoxacyclotetradecine-1,7-dione
• Synonyms: Fully 13C-labelled Zearalenone; Zearalenone-13C18 solution; 全 13C 标记玉米烯酮; 玉米烯酮-13C18 溶液

Database IDs

• CAS Number: 911392-43-3
• EC Number: 200-835-2
• MDL Number: MFCD16652530
• PubChem SID: 162251392
• PubChem CID: 71312441

CALCULATED PROPERTIES

• Acid pKa: 8.5377245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3737707
• LogD (pH = 7.4): 4.3438344
• Log P: 4.3741655
• Molar Refractivity: 88.3395 cm^3
• Polarizability: 33.566185 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F
• Mass Shift: M+18

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: 25 μg/mL in acetonitrile
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): 13C18H22O5

DETAILS

Sigma Aldrich - 32758

General description
Certan Vial