Soyasaponin Ab

CAS Registry Number®

118194-13-1
No image available.

CAS Name

Soyasaponin Ab

Molecular Formula

C67H104O33

Molecular Mass

1437.52

Cite this Page

Soyasaponin Ab.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=118194-13-1 (retrieved 2024-09-07) (CAS RN: 118194-13-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    253-256 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C67H104O33/c1-26(71)87-24-35-48(89-27(2)72)52(90-28(3)73)53(91-29(4)74)61(94-35)96-47-32(75)23-88-57(46(47)83)100-55-54(84)62(5,6)20-31-30-12-13-37-64(8)16-15-38(65(9,25-70)36(64)14-17-67(37,11)66(30,10)19-18-63(31,55)7)95-60-51(44(81)43(80)49(97-60)56(85)86)99-59-50(42(79)40(77)34(22-69)93-59)98-58-45(82)41(78)39(76)33(21-68)92-58/h12,31-55,57-61,68-70,75-84H,13-25H2,1-11H3,(H,85,86)/t31-,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,57-,58-,59-,60+,61-,63+,64-,65+,66+,67+/m0/s1

InChIKey

InChIKey=YZNCIXVBVQRGQN-YUTHWCJWSA-N

SMILES

C[C@]12[C@@]3(C)C([C@]4([C@@](C)(CC3)[C@H](O[C@H]5[C@H](O)[C@@H](O[C@H]6[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O6)[C@@H](O)CO5)[C@H](O)C(C)(C)C4)[H])=CC[C@@]1([C@]7(C)[C@@](CC2)([C@](CO)(C)[C@@H](O[C@H]8[C@H](O[C@H]9[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@@H](O)[C@@H](O)[C@@H](CO)O9)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O8)CC7)[H])[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(O)C(OC7OCC(O)C(OC8OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C8OC(=O)C)C7O)C6(C)CCC54C)C2(C)CO)C(OC9OC(CO)C(O)C(O)C9OC%10OC(CO)C(O)C(O)C%10O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4β,21β,22β)-21,23-dihydroxy-22-[[3-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-α-L-arabinopyranosyl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-
  • (3β,4β,21β,22β)-21,23-Dihydroxy-22-[[3-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-α-L-arabinopyranosyl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid
  • Soyasaponin Ab
  • Acetylsoyasaponin A1

Deleted or Replaced CAS Registry Numbers

117210-15-8