Chem
J-GLOBAL ID:200907050546650160   Nikkaji number:J1.828.075B

3β-[[6-O-(4-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy]-16β-[(2-O-acetyl-3-O-β-D-xylopyranosyl-α-L-arabinopyranosyl)oxy]-17-hydroxycholesta-5-ene-22-one

3β-[[6-O-(4-O-β-D-グルコピラノシル-β-D-グルコピラノシル)-β-D-グルコピラノシル]オキシ]-16β-[(2-O-アセチル-3-O-β-D-キシロピラノシル-α-L-アラビノピラノシル)オキシ]-17-ヒドロキシコレスタ-5-エン-22-オン
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C57H92O28
Molecular formula furigana: C57-H92-O28
Molecular weight: 1225.335
InChI: InChI=1S/C57H92O28/c1-22(2)7-10-30(61)23(3)57(74)36(83-54-49(78-24(4)60)47(32(63)20-76-54)84-51-43(70)37(64)31(62)19-75-51)16-29-27-9-8-25-15-26(11-13-55(25,5)28(27)12-14-56(29,57)6)79-52-44(71)41(68)39(66)35(82-52)21-77-50-46(73)42(69)48(34(18-59)81-50)85-53-45(72)40(67)38(65)33(17-58)80-53/h8,22-23,26-29,31-54,58-59,62-74H,7,9-21H2,1-6H3/t23-,26+,27-,28+,29+,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-/m1/s1
InChI key: VTWQMZCZZYYWEF-NODDEWEMSA-N
SMILES: CC(C)CCC(=O)[C@@H](C)[C@@]1(O)[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(=O)C
Systematic name  (3):
  • 3β-[[6-O-(4-O-β-D-グルコピラノシル-β-D-グルコピラノシル)-β-D-グルコピラノシル]オキシ]-16β-[(2-O-アセチル-3-O-β-D-キシロピラノシル-α-L-アラビノピラノシル)オキシ]-17-ヒドロキシコレスタ-5-エン-22-オン
  • (2S,3R,4S,5S)-2-{[(1S,2S,3aS,3bR,7S,9aR,9bS,11aS)-7-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-ジヒドロキシ-6-(ヒドロキシメチル)-5-{[(2S,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}オキサン-2-イル]オキシ}メチル)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}-1-ヒドロキシ-9a,11a-ジメチル-1-[(2S)-6-メチル-3-オキソヘプタン-2-イル]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-2-イル]オキシ}-5-ヒドロキシ-4-{[(2S,3R,4S,5R)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}オキサン-3-イル アセタート
  • (2S,3R,4S,5S)-2-{[(1S,2S,3aS,3bR,7S,9aR,9bS,11aS)-7-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-1-[(2S)-6-methyl-3-oxoheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl acetate
Other name (1):
  • 3β-[[6-O-(4-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy]-16β-[(2-O-acetyl-3-O-β-D-xylopyranosyl-α-L-arabinopyranosyl)oxy]-17-hydroxycholesta-5-ene-22-one
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