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Ilexsaponin B2

CAT: 0013-GTR19213152-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19213152-01Size:1 mg
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Description
Ilexsaponin B2 (CAS 108906-69-0) is a natural triterpenoid saponin used in life science research. It is investigated in vitro and in vivo for its potential biological activities, including anti-inflammatory and antioxidant effects, within pharmacological studies.
CAS Number
108906-69-0
Product Name Alternative
Ilexsaponin B2
Field of Research
Metabolism Research
Purity
99.14% (May vary between batches)
Smiles
C (O) (=O) [C@]12[C@] (C=3[C@@] (C) (CC1) [C@@]4 (C) [C@] (CC3) ([C@]5 (C) [C@@] (CC4) (C (C) (C) [C@@H] (O[C@H]6[C@H] (O[C@H]7[C@H] (O[C@H]8[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O8) [C@@H] (O) [C@H] (O) [C@@H] (CO) O7) [C@@H] (O) [C@H] (O) CO6) CC5) [H]) [H]) ([C@] (C) (O) [C@@H] (C) CC2) [H]
Molecular Formula
C47H76O17
Molecular Weight
913.1
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 73813191
CAS Number108906-69-0
PubChem CID73813191
IUPAC Name10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC47H76O17
Molecular Weight913.1
XLogP1.7
Topological Polar Surface Area275
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Heavy Atom Count64
Formal Charge0
Complexity1760
SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C2C1(C)O)C)C(=O)O
InChI
InChI=1S/C47H76O17/c1-21-11-16-47(41(56)57)18-17-44(6)23(37(47)46(21,8)58)9-10-27-43(5)14-13-28(42(3,4)26(43)12-15-45(27,44)7)62-39-35(30(51)24(49)20-59-39)64-40-36(33(54)31(52)25(19-48)61-40)63-38-34(55)32(53)29(50)22(2)60-38/h9,21-22,24-40,48-55,58H,10-20H2,1-8H3,(H,56,57)
InChIKey
KWHRIYSRPSARCX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 73813191
CAS: 108906-69-0
CID: 73813191
Formula: C47H76O17
MW: 913.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight913.1
XLogP31.7
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Exact Mass912.50825095
Monoisotopic Mass912.50825095
Topological Polar Surface Area275 Ų
Heavy Atom Count64
Formal Charge0
Complexity1760
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count24
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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