Chem
J-GLOBAL ID：200907080965710993   Nikkaji number：J589.634G

Bacoside A3

バコシドA3
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： C47H76O18
Molecular formula furigana： C47-H76-O18
Molecular weight： 929.107
InChI： InChI=1S/C47H76O18/c1-21(2)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)58-20-46)62-41-37(64-39-34(55)31(52)25(17-49)60-39)36(32(53)26(18-50)61-41)63-40-35(56)33(54)30(51)24(16-48)59-40/h14,22-41,48-57H,8-13,15-20H2,1-7H3/t22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,43-,44+,45-,46-,47-/m0/s1
InChI key： CDEVGTJBRPBOPH-INTDMYAHSA-N
SMILES： CC(=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]43CO[C@@]2(C4)O1)C
Systematic name  (3)：
  • (23R)-3β-[(3-O-β-D-グルコピラノシル-2-O-α-L-アラビノフラノシル-β-D-グルコピラノシル)オキシ]-16β,23:16,30-ジエポキシ-5α-ダンマラ-24-エン-20-オール
  • (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4R,5S)-3,4-ジヒドロキシ-5-(ヒドロキシメチル)オキソラン-2-イル]オキシ}-5-ヒドロキシ-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-ヒドロキシ-2,6,6,10,16-ペンタメチル-18-(2-メチルプロパ-1-エン-1-イル)-19,21-ジオキサヘキサシクロ[18.2.1.01,14.02,11.05,10.015,20]トリコサン-7-イル]オキシ}-6-(ヒドロキシメチル)オキサン-4-イル]オキシ}-6-(ヒドロキシメチル)オキサン-3,4,5-トリオール
  • (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Other name (5)：
  • バコシドA3
  • Bacoside A3
  • (23R)-3β-[(3-O-β-D-Glucopyranosyl-2-O-α-L-arabinofuranosyl-β-D-glucopyranosyl)oxy]-16β,23:16,30-diepoxy-5α-dammar-24-en-20-ol
  • バコシドA3
  • Bacoside A3
CAS registry number： 157408-08-7
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