Regelidine

CAT: 0127-BUP23996-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP23996-04Size:25 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 Number	114542-54-0
PubChem CID	13968328
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 Formula	C35H37NO8
Molecular Weight	599.7
XLogP	5.2
Topological Polar Surface Area	121
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Heavy Atom Count	44
Formal Charge	0
Complexity	1100

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

CAS: 114542-54-0

CID: 13968328

Formula: C35H37NO8

MW: 599.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	599.7
XLogP3	5.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	599.25191714
Monoisotopic Mass	599.25191714
Topological Polar Surface Area	121 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19266461-01	Regelidine

Regelidine

Chemical Information

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