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Raddeanoside R16

CAT: 0931-T81315-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T81315-01Size:5 mg
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CAS Number
824401-05-0
Bioactivity
Raddeanoside R16, an oleanane-type saponin, can be isolated from the rhizome of Anemone raddeana [1].
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]%11[C@H](O)[C@@H](O)[C@@H](O)CO%11)[C@@H](O)[C@H](C)O%10)[C@@H](O)[C@@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)CO9)CC8)[H])[H])(CC(C)(C)CC5)[H]
Molecular Formula
C70H114O34
Molecular Weight
1499.63
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Raddeanoside R16
CAS Number824401-05-0
PubChem CID102352180
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)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 FormulaC70H114O34
Molecular Weight1499.6
XLogP-3.9
Topological Polar Surface Area531
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count34
Rotatable Bond Count18
Heavy Atom Count104
Formal Charge0
Complexity2950
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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)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](CO1)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI
InChI=1S/C70H114O34/c1-26-38(74)44(80)49(85)59(94-26)101-54-32(22-72)97-57(52(88)47(54)83)92-24-33-42(78)46(82)51(87)61(98-33)104-64(90)70-18-16-65(3,4)20-29(70)28-10-11-36-67(7)14-13-37(66(5,6)35(67)12-15-69(36,9)68(28,8)17-19-70)100-63-56(43(79)34(25-93-63)99-60-50(86)45(81)41(77)31(21-71)96-60)103-62-53(89)55(39(75)27(2)95-62)102-58-48(84)40(76)30(73)23-91-58/h10,26-27,29-63,71-89H,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-,67-,68+,69+,70-/m0/s1
InChIKey
ZPSFHHIZWMURAT-WDJVZMNKSA-N
Chemical Structure
2D Structure
2D structure of Raddeanoside R16
CAS: 824401-05-0
CID: 102352180
Formula: C70H114O34
MW: 1499.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1499.6
XLogP3-3.9
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count34
Rotatable Bond Count18
Exact Mass1498.7191507
Monoisotopic Mass1498.7191507
Topological Polar Surface Area531 Ų
Heavy Atom Count104
Formal Charge0
Complexity2950
Isotope Atom Count0
Defined Atom Stereocenter Count41
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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