Chikusetsusaponin IVa

CAS Registry Number®

51415-02-2
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CAS Name

Chikusetsusaponin IVa

Molecular Formula

C42H66O14

Molecular Mass

794.97

Cite this Page

Chikusetsusaponin IVa.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=51415-02-2 (retrieved 2024-05-05) (CAS RN: 51415-02-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    197-199 °C (decomp)

Source(s)

  • (1) Denotes property values from the ZIC/VINITI data file provided by InfoChem.

Other Names and Identifiers

InChI

InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1

InChIKey

InChIKey=YOSRLTNUOCHBEA-SGVKAIFKSA-N

SMILES

C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)(C(C)(C)[C@@H](O[C@@H]7O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]7O)CC6)[H])[H])(CC(C)(C)CC3)[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl
  • Oleanane, β-D-glucopyranosiduronic acid deriv.
  • (3β)-28-(β-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl β-D-glucopyranosiduronic acid
  • Calenduloside F
  • Chikusetsusaponin IVa

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Deleted or Replaced CAS Registry Numbers

90452-95-2, 131119-00-1, 1859121-73-5, 2087499-23-6, 2160572-96-1

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