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Isoescin IB

CAT: 0013-GTR19158010-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19158010-01Size:100 mg
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Description
Isoescin IB, isolated from horse chestnut tree seeds, is an isomer of Escin IB. Isoescin IB and Escin IB are the chief active ingredients in escin.
CAS Number
219944-46-4
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (88.40 mM)
Smiles
CC (OC[C@]1 ([C@H]2O) [C@] (CC (C) (C) [C@H]2OC (/C (C) =C\C) =O) ([H]) C3=CC[C@@]4 ([H]) [C@@] (C) (CC[C@]5 ([H]) [C@@]4 (CC[C@H] (O[C@@] (O[C@H] (C (O) =O) [C@@H] (O[C@] ([C@@H] ([C@@H] (O) [C@@H]6O) O) ([H]) O[C@@H]6CO) [C@@H]7O) ([H]) [C@@H]7O[C@] ([C@@H] ([C@@H] (O) [C@@H]8O) O) ([H]) O[C@@H]8CO) [C@]5 (C) CO) C) [C@]3 (C) C[C@H]1O) =O
Molecular Formula
C??H??O??
Molecular Weight
1131.26
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Isoescin IB

isoescin ib has been reported in Aesculus chinensis and Aesculus hippocastanum with data available.

CAS Number219944-46-4
PubChem CID6476033
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(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
XLogP0.1
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)COC(=O)C)O
InChI
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)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)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,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
YOSIWGSGLDDTHJ-OXPBSUTMSA-N
Chemical Structure
2D Structure
2D structure of Isoescin IB
CAS: 219944-46-4
CID: 6476033
Formula: C55H86O24
MW: 1131.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1131.3
XLogP30.1
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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