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Raddeanoside R17

CAT: 0931-TN4863-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN4863-01Size:1 mg
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CAS Number
824401-07-2
Target
Immunology/Inflammation related
Related Pathways
Immunology/Inflammation
Bioactivity
Raddeanoside R17 (Pulchinenoside E3) is a saponin isolated from Pulsatilla koreana exhibiting anti-inflammatory activity.
Smiles
C(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]45[C@](C=6[C@@](C)(CC4)[C@@]7(C)[C@](CC6)([C@]8(C)[C@@](CC7)(C(C)(C)[C@@H](O[C@H]9[C@H](O[C@H]%10[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](C)O%10)[C@@H](O)[C@@H](O)CO9)CC8)[H])[H])(CC(C)(C)CC5)[H]
Molecular Formula
C71H116O35
Molecular Weight
1529.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Raddeanoside R17
CAS Number824401-07-2
PubChem CID102352181
IUPAC Name[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC71H116O35
Molecular Weight1529.7
XLogP-4.5
Topological Polar Surface Area551
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count35
Rotatable Bond Count19
Heavy Atom Count106
Formal Charge0
Complexity3010
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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI
InChI=1S/C71H116O35/c1-26-38(76)43(81)48(86)59(95-26)102-54-32(22-73)98-58(51(89)46(54)84)94-25-34-42(80)45(83)50(88)62(100-34)106-65(92)71-18-16-66(3,4)20-29(71)28-10-11-36-68(7)14-13-37(67(5,6)35(68)12-15-70(36,9)69(28,8)17-19-71)101-64-57(40(78)30(75)24-93-64)105-63-53(91)56(39(77)27(2)96-63)104-61-52(90)47(85)55(33(23-74)99-61)103-60-49(87)44(82)41(79)31(21-72)97-60/h10,26-27,29-64,72-91H,11-25H2,1-9H3/t26-,27-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64-,68-,69+,70+,71-/m0/s1
InChIKey
XZFIPOYZFWNNHZ-UBRSMZKVSA-N
Chemical Structure
2D Structure
2D structure of Raddeanoside R17
CAS: 824401-07-2
CID: 102352181
Formula: C71H116O35
MW: 1529.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1529.7
XLogP3-4.5
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count35
Rotatable Bond Count19
Exact Mass1528.7297154
Monoisotopic Mass1528.7297154
Topological Polar Surface Area551 Ų
Heavy Atom Count106
Formal Charge0
Complexity3010
Isotope Atom Count0
Defined Atom Stereocenter Count42
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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