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Stauntoside R

CAT: 0804-HY-N12724Size: 1 EachDry Ice: NoHazardous: No
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Description
Stauntoside R (compound 4) is a steroidal glycoside that can be isolated from the roots of Xu Changqing[1].
CAS Number
2172321-58-1
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/stauntoside-r.html
Solubility
10 mM in DMSO
Smiles
C[C@@]12[C@@]3([H])[C@@](OC([C@@]4([H])[C@]([C@@]5(C(C[C@H](CC5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@@H]([C@@H]([C@@H](O9)C)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)CO)OC)OC)O)OC)O)=CC4)C)([H])CCC3=CO2)=O)([H])CO1
Molecular Formula
C54H84O23
Molecular Weight
1101.23
References & Citations
[1]Lai C Z, Liu J X, Pang S W, et al. Steroidal glycosides from the roots of Cynanchum stauntonii and their effects on the expression of iNOS and COX-2[J]. Phytochemistry letters, 2016, 16: 38-46.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Stauntoside R
CAS Number2172321-58-1
PubChem CID171391397
IUPAC Name(4S,5R,8S,13R,16S,19R,22R)-8-[(2R,3R,4R,5R,6R)-3-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
Molecular FormulaC54H84O23
Molecular Weight1101.2
XLogP0.6
Topological Polar Surface Area286
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count23
Rotatable Bond Count14
Heavy Atom Count77
Formal Charge0
Complexity2080
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC)O)O[C@H]3CC[C@@]4([C@H]5CCC6=CO[C@@]7([C@H]6[C@@H](CO7)OC(=O)[C@@H]5CC=C4C3)C)C)C)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@@H]([C@@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)OC
InChI
InChI=1S/C54H84O23/c1-23-45(74-38-18-33(62-7)46(24(2)68-38)75-39-19-34(63-8)47(25(3)69-39)77-51-43(59)42(58)41(57)35(20-55)73-51)32(56)17-37(67-23)76-48-26(4)70-52(44(60)49(48)64-9)71-29-14-15-53(5)28(16-29)11-12-30-31(53)13-10-27-21-65-54(6)40(27)36(22-66-54)72-50(30)61/h11,21,23-26,29-49,51-52,55-60H,10,12-20,22H2,1-9H3/t23-,24-,25+,26-,29+,30-,31+,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,51+,52+,53+,54+/m1/s1
InChIKey
HCRHGKDIYYTQDK-MDVACGOHSA-N
Chemical Structure
2D Structure
2D structure of Stauntoside R
CAS: 2172321-58-1
CID: 171391397
Formula: C54H84O23
MW: 1101.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1101.2
XLogP30.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count23
Rotatable Bond Count14
Exact Mass1100.54033892
Monoisotopic Mass1100.54033892
Topological Polar Surface Area286 Ų
Heavy Atom Count77
Formal Charge0
Complexity2080
Isotope Atom Count0
Defined Atom Stereocenter Count29
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T81097-01Stauntoside M
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