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Thapsigargicin

CAT: 0127-BI12256-05Size: 50 mgDry Ice: NoHazardous: No
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CAS Number
67526-94-7

Chemical Information

Thapsigargicin

Thapsigargicin has been reported in Thapsia gymnesica and Thapsia garganica with data available.

CAS Number67526-94-7
PubChem CID10258363
IUPAC Name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate
Molecular FormulaC32H46O12
Molecular Weight622.7
XLogP2.5
Topological Polar Surface Area172
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Heavy Atom Count44
Formal Charge0
Complexity1240
SMILES
CCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O
InChI
InChI=1S/C32H46O12/c1-9-12-13-15-22(35)41-26-24-23(18(5)25(26)42-28(36)17(4)11-3)27-32(39,31(8,38)29(37)43-27)20(40-21(34)14-10-2)16-30(24,7)44-19(6)33/h11,20,24-27,38-39H,9-10,12-16H2,1-8H3/b17-11-/t20-,24+,25-,26-,27-,30-,31+,32+/m0/s1
InChIKey
LXWLOFYIORKNSA-FFOGNQQCSA-N
Chemical Structure
2D Structure
2D structure of Thapsigargicin
CAS: 67526-94-7
CID: 10258363
Formula: C32H46O12
MW: 622.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight622.7
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass622.29892690
Monoisotopic Mass622.29892690
Topological Polar Surface Area172 Ų
Heavy Atom Count44
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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