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Coriatin

CAT: 0926-RDA65375-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-RDA65375-01Size:5 mg
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CAS Number
91653-75-7
MDL Number
MFCD17214843
Smiles
CC12CC3C (C (C1 (C4C (C25CO5) O4) O) C (=O) O3) C (C) (C) O
Molecular Formula
C15H20O6
Molecular Weight
296.31 g/mol
Controlled
No

Chemical Information

Coriatin

Coriatin is a sesquiterpene lactone containing two epoxide groups and two tertiary hydroxy groups that has been isolated from the roots of Coriaria nepalensis. It has a role as a plant metabolite. It is a spiro-epoxide, a diol, a tertiary alcohol, a bridged compound, a sesquiterpene lactone and an organic heterotetracyclic compound.

CAS Number91653-75-7
PubChem CID21626422
IUPAC Name(1S,2R,3S,5R,6R,7R,9S,12S)-2-hydroxy-12-(2-hydroxypropan-2-yl)-7-methylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
Molecular FormulaC15H20O6
Molecular Weight296.31
XLogP-0.9
Topological Polar Surface Area91.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity575
SMILES
C[C@@]12C[C@H]3[C@H]([C@@H]([C@@]1([C@@H]4[C@H]([C@]25CO5)O4)O)C(=O)O3)C(C)(C)O
InChI
InChI=1S/C15H20O6/c1-12(2,17)7-6-4-13(3)14(5-19-14)9-10(21-9)15(13,18)8(7)11(16)20-6/h6-10,17-18H,4-5H2,1-3H3/t6-,7+,8+,9+,10-,13-,14+,15-/m0/s1
InChIKey
LGZSARJAXHVXEV-YEJVQPDVSA-N
Chemical Structure
2D Structure
2D structure of Coriatin
CAS: 91653-75-7
CID: 21626422
Formula: C15H20O6
MW: 296.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight296.31
XLogP3-0.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass296.12598835
Monoisotopic Mass296.12598835
Topological Polar Surface Area91.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity575
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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