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876926-22-6 molecular structure
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(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-10'-yl (2H3)acetate

ChemBase ID: 157153
Molecular Formular: C17H22O7
Molecular Mass: 338.35238
Monoisotopic Mass: 338.13655304
SMILES and InChIs

SMILES:
CC(=O)O[C@@H]1C[C@]2([C@@]3([C@@H]1O[C@H]1[C@@]2([C@@H](C(=O)C(=C1)C)O)CO)CO3)C
Canonical SMILES:
OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)C)O[C@H]1[C@]3([C@]2(C)C[C@H]1OC(=O)C)CO3
InChI:
InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1
InChIKey:
ADFIQZBYNGPCGY-HTJQZXIKSA-N

Cite this record

CBID:157153 http://www.chembase.cn/molecule-157153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-10'-yl (2H3)acetate
IUPAC Traditional name
(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-10'-yl (2H3)acetate
Synonyms
15-Acetylvomitoxin
3-d3-AcDON
3-Acetyl-d3-deoxynivalenol solution
3-乙酰-d3-脱氧雪腐镰刀菌烯醇 溶液
CAS Number
876926-22-6
EC Number
200-835-2
MDL Number
MFCD08702641
PubChem SID
24860923
162251290
PubChem CID
16212214

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
34129 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212214 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.749203  H Acceptors
H Donor LogD (pH = 5.5) -0.5275715 
LogD (pH = 7.4) -0.5275734  Log P -0.5275715 
Molar Refractivity 80.7721 cm3 Polarizability 32.5023 Å3
Polar Surface Area 105.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1648 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
Safety Statements
16-36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302 + H312 + H332-H319 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1648 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Concentration
100 μg/mL in acetonitrile expand Show data source
Grade
analytical standard expand Show data source
Empirical Formula (Hill Notation)
C17D3H19O7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 34129 external link
General description
Certan Vial

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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