β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-

CAS Registry Number®

229484-36-0
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CAS Name

β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-

Molecular Formula

C65H102O33

Molecular Mass

1411.49

Cite this Page

β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=229484-36-0 (retrieved 2024-09-19) (CAS RN: 229484-36-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C65H102O33/c1-23-34(71)40(77)49(97-56-51(96-55-45(82)39(76)37(74)29(20-67)91-55)46(83)47(24(2)89-56)93-53-43(80)35(72)27(69)21-87-53)57(88-23)98-59(86)65-16-15-60(3,4)17-26(65)25-9-10-31-61(5)13-12-33(62(6,22-68)30(61)11-14-63(31,7)64(25,8)18-32(65)70)92-58-50(42(79)41(78)48(94-58)52(84)85)95-54-44(81)38(75)36(73)28(19-66)90-54/h9,22-24,26-51,53-58,66-67,69-83H,10-21H2,1-8H3,(H,84,85)/t23-,24+,26+,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,53+,54+,55+,56+,57+,58-,61+,62+,63-,64-,65-/m1/s1

InChIKey

InChIKey=NJIPVRTTZILMPP-QBBRRWJISA-N

SMILES

C(O[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@H](C)O2)[C@@H](O)[C@@H](O)[C@@H](C)O1)(=O)[C@]56[C@](C=7[C@@](C)(C[C@H]5O)[C@@]8(C)[C@](CC7)([C@]9(C)[C@@](CC8)([C@@](C=O)(C)[C@@H](O[C@H]%10[C@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O%10)CC9)[H])[H])(CC(C)(C)CC6)[H]

Canonical SMILES

O=CC1(C)C(OC2OC(C(=O)O)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)CCC4(C)C1CCC5(C)C4CC=C6C7CC(C)(C)CCC7(C(=O)OC8OC(C)C(O)C(O)C8OC9OC(C)C(OC%10OCC(O)C(O)C%10O)C(O)C9OC%11OC(CO)C(O)C(O)C%11O)C(O)CC65C

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-
  • Silenoside B
  • Silenoside B (Silene vulgaris)