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Arnicolide D

CAT: 0127-BUP00713-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00713-03Size:10 mg
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CAS Number
34532-68-8
Purity
=95%
Smiles
[H][C@@]12C[C@@H](C)[C@]3([H])C=CC(=O)[C@@]3(C)[C@@H](OC(=O)C(C)=C)[C@]1([H])[C@H](C)C(=O)O2

Chemical Information

Arnicolide D

Arnicolide D is a sesquiterpene lactone.

CAS Number34532-68-8
PubChem CID182199
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] 2-methylprop-2-enoate
Molecular FormulaC19H24O5
Molecular Weight332.4
XLogP2.1
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity648
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)C(=C)C
InChI
InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10-13,15-16H,1,8H2,2-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1
InChIKey
NZESEVTYUVXOTC-APDQSUQKSA-N
Chemical Structure
2D Structure
2D structure of Arnicolide D
CAS: 34532-68-8
CID: 182199
Formula: C19H24O5
MW: 332.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.4
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass332.16237386
Monoisotopic Mass332.16237386
Topological Polar Surface Area69.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity648
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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Alternative Products

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GTR19266050-01Arnicolide B
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