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

ChemBase ID: 157020
Molecular Formular: C20H28O7
Molecular Mass: 380.43212
Monoisotopic Mass: 380.18350324
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)CC(=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](CC(=O)C)[C@H]1O)OC3)C
InChI:
InChI=1S/C20H28O7/c1-10-5-15-19(7-14(10)23,8-25-12(3)22)18(4)13(6-11(2)21)16(24)17(27-15)20(18)9-26-20/h5,13-17,23-24H,6-9H2,1-4H3/t13-,14+,15-,16-,17-,18-,19-,20-/m1/s1
InChIKey:
FFTXTAKDAYDEGG-GCVOUQLGSA-N

Cite this record

CBID:157020 http://www.chembase.cn/molecule-157020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'R,2R,2'R,4'S,7'R,9'R,10'R,11'S)-4',10'-dihydroxy-1',5'-dimethyl-11'-(2-oxopropyl)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-2'-ylmethyl acetate
IUPAC Traditional name
(1'R,2R,2'R,4'S,7'R,9'R,10'R,11'S)-4',10'-dihydroxy-1',5'-dimethyl-11'-(2-oxopropyl)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-2'-ylmethyl acetate
Synonyms
NEO
4β,15-Diacetoxy-3α,8α-dihydroxy-12,13-epoxytrichothec-9-ene
8-Hydroxydiacetoxyscirpenol solution
Neosolaniol solution
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 溶液
新茄病镰刀菌烯醇 溶液
CAS Number
36519-25-2
PubChem SID
162251157
24860937
PubChem CID
16212217

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
34138 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212217 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.748021  H Acceptors
H Donor LogD (pH = 5.5) -0.5570155 
LogD (pH = 7.4) -0.55701566  Log P -0.5570155 
Molar Refractivity 94.5453 cm3 Polarizability 37.978043 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)
Flash Point
2 °C expand Show data source
35.6 °F 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
16-26-36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H331 expand Show data source
GHS Precautionary statements
P210-P261-P280-P305 + P351 + P338-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter 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, for environmental analysis expand Show data source
Empirical Formula (Hill Notation)
C19H26O8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 34138 external link
General description
Certan Vial

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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