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8-Epicrepiside E

CAT: 0931-TN3275Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN3275Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
93395-30-3
Target
Others
Related Pathways
Others
Bioactivity
8-Epicrepiside E is a natural product of Saussurea, Asteraceae. The catalog number is TN3275 and the CAS number is 93395-30-3. 8-Epicrepiside E can be used as a reference standard.
Smiles
OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4[C@H](O)CC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1O
Molecular Formula
C21H28O9
Molecular Weight
424.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

8-Epicrepiside E

8-Epicrepiside E has been reported in Crepis mollis, Ixeris japonica, and other organisms with data available.

CAS Number93395-30-3
PubChem CID21636138
IUPAC Name(3aR,4R,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Molecular FormulaC21H28O9
Molecular Weight424.4
XLogP-1.2
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity764
SMILES
C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C)O
InChI
InChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h10-19,21-26H,1-6H2/t10-,11+,12-,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1
InChIKey
XNFZJASXPNFCQW-CEJIZLNCSA-N
Chemical Structure
2D Structure
2D structure of 8-Epicrepiside E
CAS: 93395-30-3
CID: 21636138
Formula: C21H28O9
MW: 424.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.4
XLogP3-1.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass424.17333247
Monoisotopic Mass424.17333247
Topological Polar Surface Area146 Ų
Heavy Atom Count30
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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