Camelliasaponin A1

CAS Registry Number®

183020-18-0
No image available.

CAS Name

Camelliasaponin A1

Molecular Formula

C58H92O25

Molecular Mass

1189.34

Cite this Page

Camelliasaponin A1.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=183020-18-0 (retrieved 2024-09-20) (CAS RN: 183020-18-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-46(83-50-41(70)39(68)37(66)29(21-60)77-50)43(42(71)44(81-52)47(72)73)80-51-45(35(64)27(62)22-75-51)82-49-40(69)38(67)36(65)28(20-59)76-49/h10-11,26-46,49-52,59-71H,12-23H2,1-9H3,(H,72,73)/b24-10-/t26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,49-,50-,51-,52+,55-,56+,57+,58-/m0/s1

InChIKey

InChIKey=KTCJGPRMIOCILW-PHROOHHUSA-N

SMILES

C(O)[C@]12[C@](C=3[C@@](C)(C[C@H]1O)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](O[C@H]6[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@H]8[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@@H](O)CO8)[C@H](O)[C@@H](C(O)=O)O6)CC5)[H])[H])(CC(C)(C)C[C@@H]2OC(/C(=C\C)/C)=O)[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CC(OC(=O)C(=CC)C)C6(CO)C(O)CC5(C)C4(C)CCC3C2(C)C)C(OC7OC(CO)C(O)C(O)C7O)C(OC8OCC(O)C(O)C8OC9OC(CO)C(O)C(O)C9O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,16α,22α)-16,28-dihydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-
  • β-D-Glucopyranosiduronic acid, [3β,16α,22α(Z)]-16,28-dihydroxy-22-[(2-methyl-1-oxo-2-butenyl)oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-
  • β-D-Glucopyranosiduronic acid, (3β,16α,22α)-16,28-dihydroxy-22-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-
  • (3β,16α,22α)-16,28-Dihydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid
  • Camelliasaponin A1