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Hydroxysaikosaponin C

CAT: 0013-GTR19218234-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218234-01Size:5 mg
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Description
Hydroxysaikosaponin C, a bioactive small molecule isolated from Bupleurum falcatum root, demonstrates significant research potential. It is utilized in vitro and in vivo studies investigating inflammation and hepatoprotection, as supported by published scientific literature.
CAS Number
173559-74-5
Smiles
C[C@]12[C@@]3 (C) C ([C@]4 ([C@@] (CO) ([C@@H] (O) C3) CCC (C) (C) C4) [H]) =C[C@@H] (O) [C@@]1 ([C@]5 (C) [C@@] (CC2) (C (C) (C) [C@@H] (O[C@@H]6O[C@H] (CO[C@@H]7O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]7O) [C@@H] (O[C@H]8[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O8) [C@H] (O) [C@H]6O) CC5) [H]) [H]
Molecular Formula
C48H80O18
Molecular Weight
945.14
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Hydroxysaikosaponin c

11-Hydroxysaikosaponin f has been reported in Bupleurum chinense with data available.

CAS Number173559-74-5
PubChem CID101691098
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC48H80O18
Molecular Weight945.1
XLogP1
Topological Polar Surface Area298
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count9
Heavy Atom Count66
Formal Charge0
Complexity1770
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4[C@@H](C=C6[C@]5(C[C@@H]([C@@]7([C@H]6CC(CC7)(C)C)CO)O)C)O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
InChI
InChI=1S/C48H80O18/c1-21-30(53)32(55)36(59)41(62-21)66-38-26(19-61-40-35(58)33(56)31(54)25(18-49)63-40)64-42(37(60)34(38)57)65-29-10-11-45(6)27(44(29,4)5)9-12-46(7)39(45)24(51)15-22-23-16-43(2,3)13-14-48(23,20-50)28(52)17-47(22,46)8/h15,21,23-42,49-60H,9-14,16-20H2,1-8H3/t21-,23-,24+,25+,26+,27-,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,45-,46+,47+,48+/m0/s1
InChIKey
SDXXOZBRDPPCPQ-QDNMDJFLSA-N
Chemical Structure
2D Structure
2D structure of Hydroxysaikosaponin c
CAS: 173559-74-5
CID: 101691098
Formula: C48H80O18
MW: 945.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight945.1
XLogP31
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count9
Exact Mass944.53446570
Monoisotopic Mass944.53446570
Topological Polar Surface Area298 Ų
Heavy Atom Count66
Formal Charge0
Complexity1770
Isotope Atom Count0
Defined Atom Stereocenter Count25
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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