Spinasaponin A

CAS Registry Number®

25406-56-8
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CAS Name

Spinasaponin A

Molecular Formula

C42H66O14

Molecular Mass

794.97

Cite this Page

Spinasaponin A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=25406-56-8 (retrieved 2024-09-21) (CAS RN: 25406-56-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    248-250 °C

Source(s)

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=BQPYEFAVIPEQIK-CGCSGISQSA-N

SMILES

C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)C4)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)(C(C)(C)[C@@H](O[C@H]6[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@@H](C(O)=O)O6)CC5)[H])[H]

Canonical SMILES

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

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β)-17-carboxy-28-norolean-12-en-3-yl 3-O-β-D-glucopyranosyl-
  • Spinasaponin A
  • (3β)-17-Carboxy-28-norolean-12-en-3-yl 3-O-β-D-glucopyranosyl-β-D-glucopyranosiduronic acid
  • Kalopanax saponin E