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Escin IB

CAT: 0013-GTR19168870-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19168870-02Size:5 mg
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Description
Escin IB
CAS Number
26339-90-2
Product Name Alternative
5HTReceptor, 5-HT Receptor, 5HT Receptor, Inhibitor, Escin IB, NOSynthase, inhibit, NO Synthase, NO
Field of Research
Immunology & Inflammation, Metabolism Research, Neuroscience, Pharmacology & Drug Discovery
Purity
99.09% (May vary between batches)
Solubility
DMSO:11.32 mg/mL (10.01 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (1.77 mM)
Smiles
C (O) [C@]12[C@] (C=3[C@@] (C) (C[C@H]1O) [C@@]4 (C) [C@] (CC3) ([C@]5 (C) [C@@] (CC4) ([C@] (CO) (C) [C@@H] (O[C@H]6[C@H] (O[C@@H]7O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]7O) [C@@H] (O) [C@H] (O[C@@H]8O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]8O) [C@@H] (C (O) =O) O6) CC5) [H]) [H]) (CC (C) (C) [C@@H] (OC (/C (=C\C) /C) =O) [C@@H]2OC (C) =O) [H]
Molecular Formula
C55H86O24
Molecular Weight
1131.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Escin Ib

Aescin is a triterpenoid saponin.

CAS Number26339-90-2
PubChem CID6476031
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC55H86O24
Molecular Weight1131.3
XLogP0.7
Topological Polar Surface Area388
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count24
Rotatable Bond Count16
Heavy Atom Count79
Formal Charge0
Complexity2300
SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C
InChI
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
InChIKey
AXNVHPCVMSNXNP-OXPBSUTMSA-N
Chemical Structure
2D Structure
2D structure of Escin Ib
CAS: 26339-90-2
CID: 6476031
Formula: C55H86O24
MW: 1131.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1131.3
XLogP30.7
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count24
Rotatable Bond Count16
Exact Mass1130.55090361
Monoisotopic Mass1130.55090361
Topological Polar Surface Area388 Ų
Heavy Atom Count79
Formal Charge0
Complexity2300
Isotope Atom Count0
Defined Atom Stereocenter Count27
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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