Chem
J-GLOBAL ID：200907024905955272   Nikkaji number：J1.355.876K

[(20R,22S,25S)-5β-Spirostane-3β-yl]2-O-(β-D-glucopyranosyl)-β-D-galactopyranoside

[(20R,22S,25S)-5β-スピロスタン-3β-イル]2-O-(β-D-グルコピラノシル)-β-D-ガラクトピラノシド
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： C39H64O13
Molecular formula furigana： C39-H64-O13
Molecular weight： 740.928
InChI： InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39-/m0/s1
InChI key： MMTWXUQMLQGAPC-LUMPZRGRSA-N
SMILES： C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]21CC[C@H](C)CO2
Systematic name  (3)：
  • [(20R,22S,25S)-5β-スピロスタン-3β-イル]2-O-(β-D-グルコピラノシル)-β-D-ガラクトピラノシド
  • (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-ジヒドロキシ-6-(ヒドロキシメチル)-2-[(1'R,2S,2'S,4'S,5S,7'R,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-テトラメチル-5'-オキサスピロ[オキサン-2,6'-ペンタシクロ[10.8.0.02,9.04,8.013,18]イコサン]オキシ]オキサン-3-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)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'R,2S,2'S,4'S,5S,7'R,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Other name (1)：
  • [(20R,22S,25S)-5β-Spirostane-3β-yl]2-O-(β-D-glucopyranosyl)-β-D-galactopyranoside
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