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Regelidine

CAT: 1410-M22820-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M22820-02Size:5 mg
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Description
Regelidine is a natural product from Tripterygium regelii.
CAS Number
114542-54-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
599.7
Molecular Formula
C35H37NO8
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Regelidine

Regelidine has been reported in Tripterygium wilfordii, Tripterygium hypoglaucum, and Tripterygium regelii with data available.

CAS Number114542-54-0
PubChem CID13968328
IUPAC Name[(1S,2S,5S,6S,7S,9R,12R)-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
Molecular FormulaC35H37NO8
Molecular Weight599.7
XLogP5.2
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count44
Formal Charge0
Complexity1100
SMILES
C[C@@]1(CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CC=CC=C6)O
InChI
InChI=1S/C35H37NO8/c1-32(2)25-20-27(42-30(38)23-14-9-6-10-15-23)34(4)26(41-29(37)22-12-7-5-8-13-22)17-18-33(3,40)35(34,44-32)28(25)43-31(39)24-16-11-19-36-21-24/h5-16,19,21,25-28,40H,17-18,20H2,1-4H3/t25-,26+,27+,28-,33+,34+,35+/m1/s1
InChIKey
MZSHQEJWMYSZEP-IMIUDZSCSA-N
Chemical Structure
2D Structure
2D structure of Regelidine
CAS: 114542-54-0
CID: 13968328
Formula: C35H37NO8
MW: 599.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight599.7
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass599.25191714
Monoisotopic Mass599.25191714
Topological Polar Surface Area121 Ų
Heavy Atom Count44
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19266461-01Regelidine

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