Dipsacussaponin A

CAS Registry Number®

99624-66-5

CAS Name

Dipsacussaponin A

Molecular Formula

C42H68O14

Molecular Mass

796.98

Cite this Page

Dipsacussaponin A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=99624-66-5 (retrieved 2024-11-13) (CAS RN: 99624-66-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    235-238 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C42H68O14/c1-37(2)13-15-42(36(52)56-35-33(51)31(49)29(47)24(55-35)19-53-34-32(50)30(48)28(46)23(18-43)54-34)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(45)39(4,20-44)25(38)9-12-41(26,40)6/h7,22-35,43-51H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35-,38-,39-,40+,41+,42-/m0/s1

InChIKey

InChIKey=JZJSMQHXFBDMBB-RTQWZQBFSA-N

SMILES

C(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]34[C@](C=5[C@@](C)(CC3)[C@@]6(C)[C@](CC5)([C@]7(C)[C@@](CC6)([C@@](CO)(C)[C@@H](O)CC7)[H])[H])(CC(C)(C)CC4)[H]

Canonical SMILES

O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(O)C(C)(CO)C7CCC6(C)C5(C)CC3

Other Names for this Substance

  • Olean-12-en-28-oic acid, 3,23-dihydroxy-, 6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester, (3β,4α)-
  • Dipsacussaponin A
  • Hederagenin 28-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside

CAS INSIGHTSTM
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