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Hemerocallal A

CAT: 0013-GTR19242837-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242837-01Size:50 mg
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Description
Hemerocallal A is a natural product compound for scientific research. It is utilized in life sciences studies, including in vitro assays to investigate its biological activity and potential mechanisms of action.
CAS Number
659747-79-2
Smiles
C (=C/C=C (\C=O) /C) \[C@@]1 (C) [C@]2 ([C@]1 (CCC (=C) [C@@]3 ([C@@]2 ([C@] (C) (O) CC3) [H]) [H]) [H]) [H]
Molecular Formula
C20H28O2
Molecular Weight
300.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2Z,4E)-5-[(1R,1aR,4aS,7R,7aS,7bS)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal
CAS Number659747-79-2
PubChem CID11460796
IUPAC Name(2Z,4E)-5-[(1R,1aR,4aS,7R,7aS,7bS)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal
Molecular FormulaC20H28O2
Molecular Weight300.4
XLogP3.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity558
SMILES
C/C(=C/C=C/[C@@]1([C@H]2[C@H]1[C@@H]3[C@H](CC[C@@]3(C)O)C(=C)CC2)C)/C=O
InChI
InChI=1S/C20H28O2/c1-13(12-21)6-5-10-19(3)16-8-7-14(2)15-9-11-20(4,22)17(15)18(16)19/h5-6,10,12,15-18,22H,2,7-9,11H2,1,3-4H3/b10-5+,13-6-/t15-,16-,17+,18+,19-,20-/m1/s1
InChIKey
OAIHJXPEYJVLCP-GFQQBSLKSA-N
Chemical Structure
2D Structure
2D structure of (2Z,4E)-5-[(1R,1aR,4aS,7R,7aS,7bS)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-2-methylpenta-2,4-dienal
CAS: 659747-79-2
CID: 11460796
Formula: C20H28O2
MW: 300.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.4
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass300.208930132
Monoisotopic Mass300.208930132
Topological Polar Surface Area37.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity558
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TN8742-01Hemerocallal A

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