Stimulon

CAS Registry Number®

141256-04-4
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CAS Name

Stimulon

Molecular Formula

C92H148O46

Molecular Mass

1990.13

Cite this Page

Stimulon.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=141256-04-4 (retrieved 2024-08-17) (CAS RN: 141256-04-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C92H148O46/c1-13-36(3)46(126-54(102)25-41(98)24-47(37(4)14-2)127-80-62(110)58(106)49(30-94)128-80)23-40(97)26-55(103)131-69-39(6)125-82(73(65(69)113)136-79-64(112)60(108)68(38(5)124-79)132-78-67(115)70(45(100)32-122-78)133-84-75(116)91(120,34-96)35-123-84)138-85(119)92-22-21-86(7,8)27-43(92)42-15-16-51-87(9)19-18-53(88(10,33-95)50(87)17-20-89(51,11)90(42,12)28-52(92)101)130-83-74(137-81-63(111)59(107)57(105)48(29-93)129-81)71(66(114)72(135-83)76(117)118)134-77-61(109)56(104)44(99)31-121-77/h15,33,36-41,43-53,56-75,77-84,93-94,96-101,104-116,120H,13-14,16-32,34-35H2,1-12H3,(H,117,118)/t36-,37-,38-,39+,40-,41-,43-,44+,45+,46-,47-,48+,49-,50+,51+,52+,53-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,67+,68-,69-,70-,71-,72-,73+,74+,75-,77-,78-,79-,80+,81-,82-,83+,84-,87-,88-,89+,90+,91+,92+/m0/s1

InChIKey

InChIKey=DRHZYJAUECRAJM-DWSYSWFDSA-N

SMILES

C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@](CO)(O)CO4)[C@H](O)CO3)[C@H](C)O2)[C@@H](O)[C@@H](OC(C[C@H](C[C@H](OC(C[C@H](C[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@H](CC)C)O)=O)[C@H](CC)C)O)=O)[C@@H](C)O1)(=O)[C@]67[C@](C=8[C@@](C)(C[C@H]6O)[C@@]9(C)[C@](CC8)([C@]%10(C)[C@@](CC9)([C@@](C=O)(C)[C@@H](O[C@H]%11[C@H](O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12O)[C@@H](O[C@H]%13[C@H](O)[C@@H](O)[C@H](O)CO%13)[C@H](O)[C@@H](C(O)=O)O%11)CC%10)[H])[H])(CC(C)(C)CC7)[H]

Canonical SMILES

O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C6CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC(=O)CC(O)CC(OC(=O)CC(O)CC(OC%10OC(CO)C(O)C%10O)C(C)CC)C(C)CC)C(O)C9OC%11OC(C)C(OC%12OCC(O)C(OC%13OCC(O)(CO)C%13O)C%12O)C(O)C%11O)C(O)CC7(C)C6(C)CCC15

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[[O-D-apio-β-D-furanosyl-(1→3)-O-β-D-xylopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-4-O-[5-[[5-(α-L-arabinofuranosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-6-deoxy-β-D-galactopyranosyl]oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-
  • Oleanane, β-D-glucopyranosiduronic acid deriv.
  • (3β,4α,16α)-28-[[O-D-Apio-β-D-furanosyl-(1→3)-O-β-D-xylopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-4-O-[5-[[5-(α-L-arabinofuranosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-6-deoxy-β-D-galactopyranosyl]oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid
  • QS 21
  • Stimulon

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Deleted or Replaced CAS Registry Numbers

154335-26-9, 170966-64-0, 250643-58-4