Chem
J-GLOBAL ID：200907068805805645   Nikkaji number：J2.275.684B

Esculeoside C

エスクレオシドC
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： C57H93NO29
Molecular formula furigana： C57-H93-N-O29
Molecular weight： 1256.349
InChI： InChI=1S/C57H93NO29/c1-54-9-7-23(11-22(54)5-6-24-25(54)8-10-55(2)26(24)12-28-47(55)56(3,75)53-57(76-4,87-28)13-21(14-58-53)19-77-48-41(72)37(68)34(65)29(15-59)80-48)79-50-43(74)39(70)44(32(18-62)83-50)84-52-46(86-51-42(73)38(69)35(66)30(16-60)81-51)45(36(67)31(17-61)82-52)85-49-40(71)33(64)27(63)20-78-49/h21-52,59-75H,5-20H2,1-4H3/t21-,22-,23-,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-,54-,55-,56+,57-/m0/s1
InChI key： NSMPUPXEAVIWMS-OZYZQTJCSA-N
SMILES： CO[C@]12C[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CN=C1[C@](C)(O)[C@H]1[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]13C)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)O2
Systematic name  (3)：
  • (5S,25S)-3β-[4-O-(2-O-β-D-グルコピラノシル-3-O-β-D-キシロピラノシル-β-D-グルコピラノシル)-β-D-ガラクトピラノシルオキシ]-27-(β-D-グルコピラノシルオキシ)-26,22-エピニトリロ-16β,23-エポキシ-23α-メトキシコレスタン-20-オール
  • (2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,7S,10S,11S,14S,15R,16R,20S,22S,24S)-7-{[(2R,3R,4R,5R,6R)-3,4-ジヒドロキシ-5-{[(2S,3R,4S,5R,6R)-5-ヒドロキシ-6-(ヒドロキシメチル)-3-{[(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}-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-2-イル]オキシ}-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}-16-ヒドロキシ-22-メトキシ-10,14,16-トリメチル-23-オキサ-18-アザヘキサシクロ[12.11.0.02,11.05,10.015,24.017,22]ペンタコサ-17-エン-20-イル]メトキシ}-6-(ヒドロキシメチル)オキサン-3,4,5-トリオール
  • (2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,7S,10S,11S,14S,15R,16R,20S,22S,24S)-7-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-16-hydroxy-22-methoxy-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacos-17-en-20-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Other name (3)：
  • (5S,25S)-3β-[4-O-(2-O-β-D-Glucopyranosyl-3-O-β-D-xylopyranosyl-β-D-glucopyranosyl)-β-D-galactopyranosyloxy]-27-(β-D-glucopyranosyloxy)-26,22-epinitrilo-16β,23-epoxy-23α-methoxycholestane-20-ol
  • エスクレオシドC
  • Esculeoside C
Thsaurus map：
Thesaurus Map

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