Avenacin A 1

CAS Registry Number®

90547-90-3

CAS Name

Avenacin A 1

Molecular Formula

C55H83NO21

Molecular Mass

1094.24

Cite this Page

Avenacin A 1.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=90547-90-3 (retrieved 2025-01-07) (CAS RN: 90547-90-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3

InChIKey

InChIKey=SYXUBXTYGFJFEH-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(CO)C)C9C(C)(C(O)C2)CC(OC(=O)C%10=C(NC)C=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)(CO)C6CCC5(C)C3(C)CC(O)C2(C)CC1OC(=O)C=%10C=CC=CC%10NC

Other Names for this Substance

  • Oleanan-29-al, 12,13-epoxy-3-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl)oxy]-16,23-dihydroxy-21-[[2-(methylamino)benzoyl]oxy]-, (3β,4α,12β,16β,20β,21β)-
  • 1H-Piceno[12b,13-b]oxirene, oleanan-29-al deriv.
  • (3β,4α,12β,16β,20β,21β)-12,13-Epoxy-3-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl)oxy]-16,23-dihydroxy-21-[[2-(methylamino)benzoyl]oxy]oleanan-29-al
  • Avenacin A 1

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