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Absinthin

CAT: 1596-AR-A01075-03Size: 50 UnitsDry Ice: NoHazardous: No
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CAS Number
1362-42-1
Synonyms
(3S,3aS,6S,6aR,6bS,7S,7aR,8S,10aS,11S,13aS,13bR,13cR,14bS) -3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-Hexadecahydro-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-2H-7,13b-ethenopentaleno[1'',2'':6,7;5'',4'':6',7']dicyclohepta[1,2-b:1',2'-b']difuran-2,12 (11H) -dione
Molecular Formula
C30H40O6
Molecular Weight
496.64
API Name
Absinthin

Chemical Information

Absinthin

Absinthin is a dimeric sesquiterpene lactone that is produced by the plant Artemisia absinthium (Wormwood). The bitter tasting constituent of Absinthe. It has a role as an anti-inflammatory agent and a plant metabolite. It is a triterpenoid, a sesquiterpene lactone and an organic heteroheptacyclic compound.

CAS Number1362-42-1
PubChem CID442138
IUPAC Name(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione
Molecular FormulaC30H40O6
Molecular Weight496.6
XLogP2.2
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count36
Formal Charge0
Complexity1140
SMILES
C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O
InChI
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1
InChIKey
PZHWYURJZAPXAN-ILOFNVQHSA-N
Chemical Structure
2D Structure
2D structure of Absinthin
CAS: 1362-42-1
CID: 442138
Formula: C30H40O6
MW: 496.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.6
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass496.28248899
Monoisotopic Mass496.28248899
Topological Polar Surface Area93.1 Ų
Heavy Atom Count36
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
FA71562-01Absinthin
HY-N0742RAbsinthin (Standard)

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