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

CAS Registry Number®

96552-96-4

CAS Name

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

Molecular Formula

C76H120O41

Molecular Mass

1689.74

Cite this Page

((3β,4α,16α)-16-Hydroxy-23,28-dioxo-28-[(O-β-D-xylopyranosyl-(1→3)-O-β-D-glucopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-6-deoxy-β-D-galactopyranosyl)oxy]olean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-β-D-glucopyranosiduronic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=96552-96-4 (retrieved 2024-11-22) (CAS RN: 96552-96-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C76H120O41/c1-25-38(83)44(89)49(94)64(104-25)112-56-51(96)58(61(99)100)114-69(60(56)116-65-50(95)45(90)42(87)32(20-77)107-65)109-37-13-14-72(6)34(73(37,7)24-79)12-15-74(8)35(72)11-10-28-29-18-71(4,5)16-17-76(29,36(82)19-75(28,74)9)70(101)117-68-59(46(91)39(84)26(2)105-68)115-66-53(98)57(54(27(3)106-66)110-62-47(92)40(85)30(80)22-102-62)113-67-52(97)55(43(88)33(21-78)108-67)111-63-48(93)41(86)31(81)23-103-63/h10,24-27,29-60,62-69,77-78,80-98H,11-23H2,1-9H3,(H,99,100)/t25-,26+,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+,62-,63-,64-,65-,66-,67-,68-,69+,72-,73-,74+,75+,76+/m0/s1

InChIKey

InChIKey=MBOSQJXNWZRRFQ-CCSYWCGSSA-N

SMILES

C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@H](O)[C@@H](CO)O3)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)CO5)[C@H](C)O2)[C@@H](O)[C@@H](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)[C@H](C)O%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(OC3OC(C)C(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(O)C(O)C9OC%10OC(C)C(OC%11OCC(O)C(O)C%11O)C(OC%12OC(CO)C(O)C(OC%13OCC(O)C(O)C%13O)C%12O)C%10O)C(O)CC76C

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4α,16α)-16-hydroxy-23,28-dioxo-28-[(O-β-D-xylopyranosyl-(1→3)-O-β-D-glucopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→3)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-6-deoxy-β-D-galactopyranosyl)oxy]olean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-
  • ((3β,4α,16α)-16-Hydroxy-23,28-dioxo-28-[(O-β-D-xylopyranosyl-(1→3)-O-β-D-glucopyranosyl-(1→3)-O-[β-D-xylopyranosyl-(1→4)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-6-deoxy-β-D-galactopyranosyl)oxy]olean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-galactopyranosyl-(1→2)]-β-D-glucopyranosiduronic acid
  • Momordica Saponin II

CAS INSIGHTSTM
Hourglass and a clock