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Pristimerin

CAT: 0127-BUP04345-02Size: 10 mgDry Ice: NoHazardous: No
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CAS Number
1258-84-0
Synonyms
Celastrol methyl ester
Purity
=98%
Smiles
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(C)=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Storage Conditions
Store at -20°C

Chemical Information

Pristimerin

Pristimerin is a carboxylic ester.

CAS Number1258-84-0
PubChem CID159516
IUPAC Namemethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
Molecular FormulaC30H40O4
Molecular Weight464.6
XLogP6.3
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity1120
SMILES
CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O
InChI
InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1
InChIKey
JFACETXYABVHFD-WXPPGMDDSA-N
Chemical Structure
2D Structure
2D structure of Pristimerin
CAS: 1258-84-0
CID: 159516
Formula: C30H40O4
MW: 464.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.6
XLogP36.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass464.29265975
Monoisotopic Mass464.29265975
Topological Polar Surface Area63.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
256324-01Pristimerin
HY-N1937RPristimerin (Standard)

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