Molecule ID: 71581002

IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Description: The molecule is a steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted to its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has a role as a metabolite. It is a hexacyclic triterpenoid, a tetrasaccharide derivative, a spiroketal, a steroid saponin and a beta-D-glucoside. It derives from a nuatigenin and an avenacoside A.

SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

SELFIES: [C][C@@H1][O][C@@H1][Branch2][O][Ring2][O][C@H1][C@H1][Branch2][#Branch1][=Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][=Branch1][=Branch1][=C][C][C@H1][C@@H1][C][C@@H1][O][C@][Branch2][Ring2][Ring1][C][C][C@@][Branch1][C][C][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][Ring2][Ring1][Ring1][C@@H1][Branch1][C][C][C@@H1][Ring2][Ring1][Branch2][C@@][Ring2][Ring1][O][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][S][Ring2][Ring2][Branch1][C][Ring2][Ring2][=Branch2][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Ring2][=Branch1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][Ring1][O]

InChI: InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-41(69)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(83-50-42(70)38(66)34(62)22(2)75-50)44(72)46(32(19-61)80-53)81-52-45(73)47(37(65)31(18-60)79-52)82-51-43(71)40(68)36(64)30(17-59)78-51/h6,21-22,24-53,58-73H,7-20H2,1-5H3/t21-,22-,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49+,50-,51-,52-,53+,54-,55-,56-,57-/m0/s1

Molecular Properties:
- Polar Surface Area: 434.0 Ų
- LogP: -3.6