(3β,12β,16β,20β,21β)-21-(Benzoyloxy)-12,13-epoxy-3-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl)oxy]-16-hydroxyoleanan-29-al

CAS Registry Number®

90547-93-6

CAS Name

(3β,12β,16β,20β,21β)-21-(Benzoyloxy)-12,13-epoxy-3-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl)oxy]-16-hydroxyoleanan-29-al

Molecular Formula

C54H80O20

Molecular Mass

1049.20

Cite this Page

(3β,12β,16β,20β,21β)-21-(Benzoyloxy)-12,13-epoxy-3-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl)oxy]-16-hydroxyoleanan-29-al.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=90547-93-6 (retrieved 2024-11-25) (CAS RN: 90547-93-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3

InChIKey

InChIKey=RTMPAEPNXWUCGZ-UHFFFAOYSA-N

SMILES

CC12C3(C(O3)CC4C1(C)CCC5C4(C)CCC(OC6C(OC7OC(CO)C(O)C(O)C7O)C(O)C(OC8OC(CO)C(O)C(O)C8O)CO6)C5(C)C)C9C(C)(C(O)C2)CC(OC(=O)C%10=CC=CC=C%10)C(C=O)(C)C9

Canonical SMILES

O=CC1(C)CC2C34OC4CC5C6(C)CCC(OC7OCC(OC8OC(CO)C(O)C(O)C8O)C(O)C7OC9OC(CO)C(O)C(O)C9O)C(C)(C)C6CCC5(C)C3(C)CC(O)C2(C)CC1OC(=O)C=%10C=CC=CC%10

Other Names for this Substance

  • Oleanan-29-al, 21-(benzoyloxy)-12,13-epoxy-3-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl)oxy]-16-hydroxy-, (3β,12β,16β,20β,21β)-
  • (3β,12β,16β,20β,21β)-21-(Benzoyloxy)-12,13-epoxy-3-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl)oxy]-16-hydroxyoleanan-29-al
  • Avenacin B 2

CAS INSIGHTSTM
Hourglass and a clock