Eupteleasaponin I

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Description

Eupteleasaponin I is a natural product from Euptelea polyandra Sieb. et Zucc.

CAS Number

290809-29-9

Stability

≥ 2 years

Purity

>98% (HPLC)

Weight

1043.21

Molecular Formula

C52H82O21

Notes

Research use only, not for human use.

Receptor

——

Chemical Information

Eupteleasaponin I

Eupteleasaponin I has been reported in Euptelea polyandra with data available.

CAS Number	290809-29-9
PubChem CID	11804184
IUPAC Name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular Formula	C52H82O21
Molecular Weight	1043.2
XLogP	0.2
Topological Polar Surface Area	334
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	11
Heavy Atom Count	73
Formal Charge	0
Complexity	2040

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H](CO[C@H]([C@@H]3O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(=C)CC8)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)O)O)O)O)O

InChI

InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-45-39(63)36(60)33(57)27(19-53)68-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-43-40(64)41(26(55)21-66-43)71-46-42(37(61)34(58)28(20-54)69-46)72-44-38(62)35(59)32(56)23(2)67-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,49-,50+,51+,52-/m0/s1

InChIKey

JYWXPMGCCNBCKM-NTIQDITDSA-N

Chemical Structure

2D Structure

CAS: 290809-29-9

CID: 11804184

Formula: C52H82O21

MW: 1043.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1043.2
XLogP3	0.2
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	11
Exact Mass	1042.53485962
Monoisotopic Mass	1042.53485962
Topological Polar Surface Area	334 Å²
Heavy Atom Count	73
Formal Charge	0
Complexity	2040
Isotope Atom Count	0
Defined Atom Stereocenter Count	27
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
GTR19183505	Eupteleasaponin I
T125110-01	Eupteleasaponin XII
371427	Eupteleasaponin I discontinued

Eupteleasaponin I

Chemical Information

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