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Regelidine

CAT: 0127-BUP23996-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP23996-03Size:10 mg
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CAS Number
114542-54-0
MDL Number
MFCD31557733
Purity
≥98%
Smiles
C[C@@]12[C@]3 ([C@H] (OC (=O) C=4C=CC=NC4) [C@] (C (C) (C) O3) (C[C@@H]1OC (=O) C5=CC=CC=C5) [H]) [C@@] (C) (O) CC[C@@H]2OC (=O) C6=CC=CC=C6

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
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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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