Esculeoside A

CAS Registry Number®

532387-86-3
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CAS Name

Esculeoside A

Molecular Formula

C58H95NO29

Molecular Mass

1270.36

Cite this Page

Esculeoside A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=532387-86-3 (retrieved 2024-04-26) (CAS RN: 532387-86-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    225 °C (decomp)

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49(40(69)33(17-62)83-55)86-52-44(73)37(66)29(65)20-78-52/h21,23-55,59-63,65-76H,5-20H2,1-4H3/t21-,23-,24-,25-,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+,52-,53+,54-,55-,56-,57-,58-/m0/s1

InChIKey

InChIKey=VSQBWNYALURFOT-ZSFCQSFNSA-N

SMILES

C[C@@H]1[C@]2(O[C@@]3([C@]1([C@]4(C)[C@@](C3)([C@]5([C@](CC4)([C@]6(C)[C@@](CC5)(C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@H]8[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O)CO%10)[C@H](O)[C@@H](CO)O8)[C@H](O)[C@H]7O)CC6)[H])[H])[H])[H])[H])[H])[C@@H](OC(C)=O)C[C@H](CO[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)CN2

Canonical SMILES

O=C(OC1CC(COC2OC(CO)C(O)C(O)C2O)CNC31OC4CC5C6CCC7CC(OC8OC(CO)C(OC9OC(CO)C(O)C(OC%10OCC(O)C(O)C%10O)C9OC%11OC(CO)C(O)C(O)C%11O)C(O)C8O)CCC7(C)C6CCC5(C)C4C3C)C

Other Names for this Substance

  • β-D-Galactopyranoside, (3β,5α,22α,23S,25S)-23-(acetyloxy)-27-(β-D-glucopyranosyloxy)spirosolan-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)-
  • (3β,5α,22α,23S,25S)-23-(Acetyloxy)-27-(β-D-glucopyranosyloxy)spirosolan-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)-β-D-galactopyranoside
  • Esculeoside A
  • 3-O-β-lycotetraosyl (5S,22S,23S,25S)-23-acetoxy-3β,27-dihydroxyspirosolane 27-O-β-D-glucopyranoside

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