Eclalbasaponin I

CAS Registry Number®

158511-59-2
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CAS Name

Eclalbasaponin I

Molecular Formula

C42H68O14

Molecular Mass

796.98

Cite this Page

Eclalbasaponin I.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=158511-59-2 (retrieved 2024-07-07) (CAS RN: 158511-59-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C42H68O14/c1-37(2)14-15-42(36(52)56-35-33(51)31(49)29(47)23(19-44)54-35)21(16-37)20-8-9-25-39(5)12-11-27(55-34-32(50)30(48)28(46)22(18-43)53-34)38(3,4)24(39)10-13-40(25,6)41(20,7)17-26(42)45/h8,21-35,43-51H,9-19H2,1-7H3/t21-,22+,23+,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,39-,40+,41+,42+/m0/s1

InChIKey

InChIKey=ZKMRZIYTCZLEAV-VVJIWJAZSA-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)(C[C@H]2O)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)(C(C)(C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC6)[H])[H])(CC(C)(C)CC3)[H]

Canonical SMILES

O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2O

Other Names for this Substance

  • Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-16-hydroxy-, β-D-glucopyranosyl ester, (3β,16α)-
  • Eclalbasaponin I
  • (+)-Eclalbasaponin I
  • Eclalbasaponin C