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26-Deoxycimicifugoside

CAT: 0804-HY-N5088-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N5088-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
26-Deoxycimicifugoside is a triterpene xylosides isolated from Cimicifuga racemosa[1].
CAS Number
214146-75-5
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/26-deoxycimicifugoside.html
Purity
99.0
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
C[C@]([C@@]1([C@H](OC(C)=O)C2)C)(C[C@@](O[C@@]([C@H]3[C@]4(C)O3)(OC4)C5)([H])[C@]1([H])[C@@H]5C)C6=CC[C@]7([H])[C@]8(CC[C@H](O[C@@](OC[C@@H](O)[C@@H]9O)([H])[C@@H]9O)C7(C)C)[C@@]62C8
Molecular Formula
C37H54O10
Molecular Weight
658.82
References & Citations
[1]Jamróz MK, et al. One new and six known triterpene xylosides from Cimicifuga racemosa: FT-IR, Raman and NMR studies and DFT calculations. Spectrochim Acta A Mol Biomol Spectrosc. 2012;93:10-18.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

26-Deoxycimicifugoside

26-deoxycimicifugoside has been reported in Actaea asiatica, Actaea racemosa, and Actaea simplex with data available.

CAS Number214146-75-5
PubChem CID72941763
IUPAC Name[(1R,1'S,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate
Molecular FormulaC37H54O10
Molecular Weight658.8
XLogP3.1
Topological Polar Surface Area136
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count47
Formal Charge0
Complexity1410
SMILES
C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
InChI
InChI=1S/C37H54O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h9,18,20-22,24-30,39-41H,8,10-17H2,1-7H3/t18-,20-,21+,22+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1
InChIKey
PBKJAWKRZRAQQO-YTGDHQJGSA-N
Chemical Structure
2D Structure
2D structure of 26-Deoxycimicifugoside
CAS: 214146-75-5
CID: 72941763
Formula: C37H54O10
MW: 658.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight658.8
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass658.37169792
Monoisotopic Mass658.37169792
Topological Polar Surface Area136 Ų
Heavy Atom Count47
Formal Charge0
Complexity1410
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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