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76343-94-7 molecular structure
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4-{15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl}-1,3-thiazolidin-2-one

ChemBase ID: 105330
Molecular Formular: C20H29NO5S
Molecular Mass: 395.51296
Monoisotopic Mass: 395.17664403
SMILES and InChIs

SMILES:
CC1CCC2CC(CC(O)(O2)C2CSC(=O)N2)OC(=O)/C=C(/C)\CC/C=C\1
Canonical SMILES:
O=C1SCC(N1)C1(O)CC2CC(O1)CCC(C)/C=C\CC/C(=C\C(=O)O2)/C
InChI:
InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)
InChIKey:
NSHPHXHGRHSMIK-UHFFFAOYSA-N

Cite this record

CBID:105330 http://www.chembase.cn/molecule-105330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl}-1,3-thiazolidin-2-one
IUPAC Traditional name
4-{15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl}-1,3-thiazolidin-2-one
Synonyms
LATRUNCULIN B
CAS Number
76343-94-7
PubChem SID
162092401
PubChem CID
5353712

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02159800 external link Add to cart Please log in.
Data Source Data ID
PubChem 5353712 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.357242  H Acceptors
H Donor LogD (pH = 5.5) 3.7868667 
LogD (pH = 7.4) 3.7868195  Log P 3.7868671 
Molar Refractivity 105.6425 cm3 Polarizability 41.321865 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
3172 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
R:25 expand Show data source
Safety Statements
S:28-36/37/39-45-53 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
153 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159800 external link
A unique marine toxin found in Red Sea sponge. Acts as an inhibitor of actin polymerization. More potent toxin than the Cytochalasins.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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