Schidigera saponin B1

CAS Registry Number®

266997-32-4

CAS Name

Schidigera saponin B1

Molecular Formula

C44H68O18

Molecular Mass

885.00

Cite this Page

Schidigera saponin B1.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=266997-32-4 (retrieved 2024-11-25) (CAS RN: 266997-32-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C44H68O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h19-28,30-41,45-47,49-54H,1,5-17H2,2-4H3/t19-,20+,21-,22+,23-,24-,25+,26-,27+,28+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,42-,43+,44+/m0/s1

InChIKey

InChIKey=CIJLYOWWFYEYAN-GJQMHBBFSA-N

SMILES

C[C@@]12[C@@]3([C@](C[C@]1([C@]4([C@](CC2=O)([C@]5(C)[C@](CC4)(C[C@@H](O[C@H]6[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O)CO8)[C@H](O)[C@@H](CO)O6)CC5)[H])[H])[H])[H])(O[C@@]9([C@H]3C)CCC(=C)CO9)[H])[H]

Canonical SMILES

O=C1CC2C(CCC3CC(OC4OC(CO)C(O)C(OC5OCC(O)C(O)C5O)C4OC6OC(CO)C(O)C(O)C6O)CCC32C)C7CC8OC9(OCC(=C)CC9)C(C)C8C17C

Other Names for this Substance

  • Spirost-25(27)-en-12-one, 3-[[O-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosyl]oxy]-, (3β,5β)-
  • (3β,5β)-3-[[O-β-D-Glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosyl]oxy]spirost-25(27)-en-12-one
  • Schidigera saponin B1

CAS INSIGHTSTM
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