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Ebelactone A, methyl ester

CAT: 0013-GTR19229511-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229511-02Size:5 mg
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Description
Ebelactone A methyl ester (CAS 84315-95-7) is a serine protease inhibitor used in biochemical research. It is applied in both in vitro and in vivo studies to investigate proteolytic processes, particularly in the fields of enzymology and cellular signaling pathways.
CAS Number
84315-95-7
Smiles
CCC (C) C (O) C (C) C (=O) C (C) \C=C (/C) CC (C) C (O) C (C) C (=O) OC
Molecular Formula
C21H38O5
Molecular Weight
370.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ebelactone A, methyl ester
CAS Number84315-95-7
PubChem CID45359301
IUPAC Namemethyl (E)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate
Molecular FormulaC21H38O5
Molecular Weight370.5
XLogP4.2
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count26
Formal Charge0
Complexity485
SMILES
CCC(C)C(C(C)C(=O)C(C)/C=C(\C)/CC(C)C(C(C)C(=O)OC)O)O
InChI
InChI=1S/C21H38O5/c1-9-13(3)18(22)16(6)19(23)14(4)10-12(2)11-15(5)20(24)17(7)21(25)26-8/h10,13-18,20,22,24H,9,11H2,1-8H3/b12-10+
InChIKey
PZMGZXATJGSIDQ-ZRDIBKRKSA-N
Chemical Structure
2D Structure
2D structure of Ebelactone A, methyl ester
CAS: 84315-95-7
CID: 45359301
Formula: C21H38O5
MW: 370.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.5
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass370.27192431
Monoisotopic Mass370.27192431
Topological Polar Surface Area83.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity485
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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