Chem
J-GLOBAL ID:200907044504767237   Nikkaji number:J1.828.035C

(22S)-1β-(β-D-Glucopyranosyloxy)-16β-(D-apio-β-D-furanosyloxy)cholesta-5-ene-3β,22-diol

(22S)-1β-(β-D-グルコピラノシルオキシ)-16β-(D-アピオ-β-D-フラノシルオキシ)コレスタ-5-エン-3β,22-ジオール
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: C38H64O13
Molecular formula furigana: C38-H64-O13
Molecular weight: 728.917
InChI: InChI=1S/C38H64O13/c1-18(2)6-9-25(42)19(3)29-26(49-35-33(46)38(47,16-40)17-48-35)14-24-22-8-7-20-12-21(41)13-28(37(20,5)23(22)10-11-36(24,29)4)51-34-32(45)31(44)30(43)27(15-39)50-34/h7,18-19,21-35,39-47H,6,8-17H2,1-5H3/t19-,21-,22-,23+,24+,25+,26+,27-,28-,29+,30-,31+,32-,33+,34+,35+,36+,37+,38-/m1/s1
InChI key: XSPBMOFJOKLELH-SVRHAVGBSA-N
SMILES: CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1OC[C@](O)(CO)[C@H]1O
Systematic name  (3):
  • (22S)-1β-(β-D-グルコピラノシルオキシ)-16β-(D-アピオ-β-D-フラノシルオキシ)コレスタ-5-エン-3β,22-ジオール
  • (2R,3R,4S,5S,6R)-2-{[(1R,2S,3aS,3bS,7R,9R,9aR,9bS,11aS)-2-{[(2S,3R,4R)-3,4-ジヒドロキシ-4-(ヒドロキシメチル)オキソラン-2-イル]オキシ}-7-ヒドロキシ-1-[(2S,3S)-3-ヒドロキシ-6-メチルヘプタン-2-イル]-9a,11a-ジメチル-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-9-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
  • (2R,3R,4S,5S,6R)-2-{[(1R,2S,3aS,3bS,7R,9R,9aR,9bS,11aS)-2-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-7-hydroxy-1-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Other name (1):
  • (22S)-1β-(β-D-Glucopyranosyloxy)-16β-(D-apio-β-D-furanosyloxy)cholesta-5-ene-3β,22-diol
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