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Microhelenin C

CAT: 0127-BUP06734-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06734-02Size:5 mg
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CAS Number
63569-07-3
Purity
=90%
Smiles
[H][C@@]12C[C@@H](C)[C@]3([H])C=CC(=O)[C@@]3(C)[C@@H](OC(=O)C(\C)=C\C)[C@]1([H])[C@H](C)C(=O)O2

Chemical Information

11,13-Dihydrohelenalin tiglate

Microhelenin C is a sesquiterpene lactone.

CAS Number63569-07-3
PubChem CID5281483
IUPAC Name[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate
Molecular FormulaC20H26O5
Molecular Weight346.4
XLogP2.3
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity676
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@@H](C(=O)O[C@@H]2C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)C
InChI
InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6+/t11-,12+,13+,14-,16-,17+,20+/m1/s1
InChIKey
KUPPZVXLWANEJJ-YFVRYKHXSA-N
Chemical Structure
2D Structure
2D structure of 11,13-Dihydrohelenalin tiglate
CAS: 63569-07-3
CID: 5281483
Formula: C20H26O5
MW: 346.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.4
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass346.17802393
Monoisotopic Mass346.17802393
Topological Polar Surface Area69.7 Ų
Heavy Atom Count25
Formal Charge0
Complexity676
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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