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36519-25-2 molecular structure
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(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-4',10'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-2'-ylmethyl acetate

ChemBase ID: 157217
Molecular Formular: C19H26O8
Molecular Mass: 382.40494
Monoisotopic Mass: 382.16276779
SMILES and InChIs

SMILES:
CC1=C[C@@H]2[C@](C[C@@H]1O)([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@]12C[C@H](O)C(=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/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19-/m0/s1
InChIKey:
TVZHDVCTOCZDNE-WVJYZQHISA-N

Cite this record

CBID:157217 http://www.chembase.cn/molecule-157217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-4',10'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-2'-ylmethyl acetate
IUPAC Traditional name
(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-4',10'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-2'-ylmethyl acetate
Synonyms
4β,15-Diacetoxy-3α,8α-dihydroxy-12,13-epoxytrichothec-9-ene
8-Hydroxydiacetoxyscirpenol
NEO
Neosolaniol from Fusarium sp.
Neosolaniol
4β,15-二乙酰氧基-3α,8α-二羟基-12,13-环氧单端孢霉-9-烯
8-羟基二乙酰氧基草镰刀菌烯醇
新茄病镰刀菌烯醇
新茄病镰刀菌烯醇
CAS Number
36519-25-2
MDL Number
MFCD16661260
PubChem SID
162251354
PubChem CID
13818797

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32932 external link Add to cart Please log in.
Data Source Data ID
PubChem 13818797 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.059188  H Acceptors
H Donor LogD (pH = 5.5) -0.8538115 
LogD (pH = 7.4) -0.8538124  Log P -0.85381144 
Molar Refractivity 90.6152 cm3 Polarizability 36.895115 Å3
Polar Surface Area 114.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
YD0080000 expand Show data source
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
22-36/37/39-45 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
Empirical Formula (Hill Notation)
C19H26O8 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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