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Cynarasaponin H

CAT: 0013-GTR19227659-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19227659-01Size:1 mg
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Description
Cynarasaponin H (CAS 114006-82-5) is a research chemical used in life science studies. It has been investigated in vitro for its potential bioactive properties, including applications in metabolic and hepatoprotective research.
CAS Number
114006-82-5
Smiles
[H][C@@]12CC (C) (C) CC[C@@]1 (CC[C@]1 (C) C2=CCC2[C@@]3 (C) CC[C@H] (O[C@@H]4O[C@@H] ([C@@H] (O) [C@H] (O) [C@H]4O[C@@H]4OC[C@H] (O) [C@H] (O) [C@H]4O) C (O) =O) C (C) (C) C3CC[C@@]12C) C (=O) O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O
Molecular Formula
C47H74O18
Molecular Weight
927.091
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 2-O-alpha-L-arabinopyranosyl-

YTPBUIWNJRGZFW-WVOFOFDDSA-N has been reported in Cynara cardunculus with data available.

CAS Number114006-82-5
PubChem CID101027462
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC47H74O18
Molecular Weight927.1
XLogP2.8
Topological Polar Surface Area292
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count18
Rotatable Bond Count9
Heavy Atom Count65
Formal Charge0
Complexity1830
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O
InChI
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-34(56)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-36(32(54)31(53)35(63-40)37(57)58)64-38-33(55)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23-,24+,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,38-,39-,40+,44-,45+,46+,47-/m0/s1
InChIKey
YTPBUIWNJRGZFW-WVOFOFDDSA-N
Chemical Structure
2D Structure
2D structure of beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 2-O-alpha-L-arabinopyranosyl-
CAS: 114006-82-5
CID: 101027462
Formula: C47H74O18
MW: 927.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight927.1
XLogP32.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count18
Rotatable Bond Count9
Exact Mass926.48751551
Monoisotopic Mass926.48751551
Topological Polar Surface Area292 Ų
Heavy Atom Count65
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count22
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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