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23282-20-4(anhydrous) molecular structure
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(1'S,2S,2'R,3'S,7'R,9'R,10'R,11'S)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one hydrate

ChemBase ID: 157209
Molecular Formular: C15H22O8
Molecular Mass: 330.33038
Monoisotopic Mass: 330.13146766
SMILES and InChIs

SMILES:
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]1([C@@H]([C@H]([C@H]([C@]31CO3)O2)O)O)C)CO.O
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@H](O)[C@H]1O)OC3.O
InChI:
InChI=1S/C15H20O7.H2O/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15;/h3,7,9-12,16,18-20H,4-5H2,1-2H3;1H2/t7-,9-,10-,11-,12-,13-,14-,15+;/m1./s1
InChIKey:
NDGPXJIOZIVCLI-NWWOVZTBSA-N

Cite this record

CBID:157209 http://www.chembase.cn/molecule-157209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'S,2S,2'R,3'S,7'R,9'R,10'R,11'S)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one hydrate
IUPAC Traditional name
(1'S,2S,2'R,3'S,7'R,9'R,10'R,11'S)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one hydrate
Synonyms
Nivalenol hydrate
雪腐镰刀菌烯醇 (NIV) 水合物
CAS Number
23282-20-4(anhydrous)
MDL Number
MFCD10567355
PubChem SID
162251346
PubChem CID
71312425

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32929 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.232939  H Acceptors
H Donor LogD (pH = 5.5) -1.8876932 
LogD (pH = 7.4) -1.8876994  Log P -1.887693 
Molar Refractivity 72.8281 cm3 Polarizability 29.329458 Å3
Polar Surface Area 119.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
26/27/28 expand Show data source
Safety Statements
28-36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H310-H330 expand Show data source
GHS Precautionary statements
P260-P264-P280-P284-P302 + P350-P310 expand Show data source
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 expand Show data source
RID/ADR
UN 2811 6.1/PG 1 expand Show data source
Storage Temperature
-20°C expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Empirical Formula (Hill Notation)
C15H20O7 · xH2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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