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Oleanolic acid acrylate

CAT: 0013-GTR19209980-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209980-01Size:1 mg
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Description
Oleanolic acid acrylate (OAA) is a synthetic derivative of oleanolic acid that acts as a 5-HT1A receptor agonist and a selective MAO-A inhibitor. It exhibits antidepressant-like and anxiolytic properties in preclinical studies, making it a useful research tool for investigating neuropharmacology and psychiatric disorders in both in vitro and in vivo models.
CAS Number
1975976-24-9
Smiles
C[C@]12[C@@]3 (C) C ([C@]4 ([C@@] (C (O) =O) (CC3) CCC (C) (C) C4) [H]) =CC[C@@]1 ([C@]5 (C) [C@@] (CC2) (C (C) (C) [C@@H] (OC (C=C) =O) CC5) [H]) [H]
Molecular Formula
C33H50O4
Molecular Weight
510.75
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Oleanolic acid acrylate
CAS Number1975976-24-9
PubChem CID154731038
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-prop-2-enoyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC33H50O4
Molecular Weight510.7
XLogP8.7
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity1040
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)C=C
InChI
InChI=1S/C33H50O4/c1-9-26(34)37-25-13-14-30(6)23(29(25,4)5)12-15-32(8)24(30)11-10-21-22-20-28(2,3)16-18-33(22,27(35)36)19-17-31(21,32)7/h9-10,22-25H,1,11-20H2,2-8H3,(H,35,36)/t22-,23-,24+,25-,30-,31+,32+,33-/m0/s1
InChIKey
SEOUKQFSVNKQNN-FBXMHRQLSA-N
Chemical Structure
2D Structure
2D structure of Oleanolic acid acrylate
CAS: 1975976-24-9
CID: 154731038
Formula: C33H50O4
MW: 510.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight510.7
XLogP38.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass510.37091007
Monoisotopic Mass510.37091007
Topological Polar Surface Area63.6 Ų
Heavy Atom Count37
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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