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Arnicolide B

CAT: 0013-GTR19266050-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19266050-01Size:1 mg
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Description
Arnicolide B is a natural sesquiterpenoid lactone suitable for biochemical experiments and drug synthesis research.
CAS Number
34532-66-6
Purity
97.00% (May vary between batches)
Smiles
O (C (CC (C) C) =O) [C@H]1[C@]2 ([C@@] (C[C@@H] (C) [C@]3 ([C@@]1 (C) C (=O) C=C3) [H]) (OC (=O) [C@H]2C) [H]) [H]
Molecular Formula
C20H28O5
Molecular Weight
348.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Arnicolide B

Arnicolide B has been reported in Arnica montana and Centipeda minima with data available.

CAS Number34532-66-6
PubChem CID14656908
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] 3-methylbutanoate
Molecular FormulaC20H28O5
Molecular Weight348.4
XLogP2.4
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity622
SMILES
C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)CC(C)C
InChI
InChI=1S/C20H28O5/c1-10(2)8-16(22)25-18-17-12(4)19(23)24-14(17)9-11(3)13-6-7-15(21)20(13,18)5/h6-7,10-14,17-18H,8-9H2,1-5H3/t11-,12+,13+,14-,17-,18+,20+/m1/s1
InChIKey
XOSUIROVCFABAY-QUQQNCTQSA-N
Chemical Structure
2D Structure
2D structure of Arnicolide B
CAS: 34532-66-6
CID: 14656908
Formula: C20H28O5
MW: 348.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight348.4
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass348.19367399
Monoisotopic Mass348.19367399
Topological Polar Surface Area69.7 Ų
Heavy Atom Count25
Formal Charge0
Complexity622
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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