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67526-95-8 molecular structure
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6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methylbut-2-enoyl)oxy]-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate

ChemBase ID: 105182
Molecular Formular: C34H50O12
Molecular Mass: 650.7536
Monoisotopic Mass: 650.33022704
SMILES and InChIs

SMILES:
CCCCCCCC(=O)OC1C(OC(=O)/C(=C\C)/C)C(=C2C3OC(=O)C(C)(O)C3(O)C(CC(C)(OC(=O)C)C12)OC(=O)CCC)C
Canonical SMILES:
CCCCCCCC(=O)OC1C(OC(=O)/C(=C\C)/C)C(=C2C1C(C)(OC(=O)C)CC(C1(C2OC(=O)C1(C)O)O)OC(=O)CCC)C
InChI:
InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3
InChIKey:
IXFPJGBNCFXKPI-UHFFFAOYSA-N

Cite this record

CBID:105182 http://www.chembase.cn/molecule-105182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methylbut-2-enoyl)oxy]-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate
IUPAC Traditional name
6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methylbut-2-enoyl)oxy]-2-oxo-4H,5H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate
Synonyms
THAPSIGARGIN
CAS Number
67526-95-8
PubChem SID
162091980
PubChem CID
45934368

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02158999 external link Add to cart Please log in.
Data Source Data ID
PubChem 45934368 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.135566  H Acceptors
H Donor LogD (pH = 5.5) 4.3845243 
LogD (pH = 7.4) 4.3844457  Log P 4.3845253 
Molar Refractivity 163.8158 cm3 Polarizability 65.89336 Å3
Polar Surface Area 171.96 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:36/37/38 expand Show data source
Safety Statements
S:20-25-26-37/39 expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02158999 external link
Purity: 99% Cell permeable sesquiterpene lactone tumor promoter. Inhibits endoplasmic reticulum Ca2+ -ATPase which induces the release of independent intracellular Ca2+ .

REFERENCES

REFERENCES

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  • • Fujiki, H., et al., Carcinogenesis, 7: 707, (1986).
  • • Takemura, H., et al., J. Biol. Chem., 264: 12266, (1989).
  • • Thastrup, O., et al., Proc. Natl. Acad. Sci. USA, 87: 2466, (1990).
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PATENTS

PATENTS

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INTERNET

INTERNET

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