Chem
J-GLOBAL ID:200907053578472556
Nikkaji number:J70.083E
Hellebrin
ヘレブリン
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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:
C36 H52 O15
Molecular formula furigana:
C36-H52-O15
Molecular weight:
724.797
InChI:
InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1
InChI key:
DCSLTSSPIJWEJN-YRFFWODSSA-N
SMILES:
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)c2ccc(=O)oc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Systematic name (4):
3β-[[4-O-(β-D-グルコピラノシル)-6-デオキシ-α-L-マンノピラノシル]オキシ]-5β,14-ジヒドロキシ-19-オキソ-5β-ブファ-20,22-ジエノリド
3β-[(4-O-β-D-グルコピラノシル-6-デオキシ-α-L-マンノピラノシル)オキシ]-5,14-ジヒドロキシ-19-オキソ-5β-ブファ-20,22-ジエノリド
(1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-7-{[(2R,3R,4S,5R,6S)-3,4-ジヒドロキシ-6-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}-3a,5a-ジヒドロキシ-11a-メチル-1-(2-オキソ-2H-ピラン-5-イル)-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-9a-カルバルデヒド
(1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-7-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(2-oxo-2H-pyran-5-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
Other name (4):
ヘレブリン
Hellebrin
3β-[[4-O-(β-D-Glucopyranosyl)-6-deoxy-α-L-mannopyranosyl]oxy]-5β,14-dihydroxy-19-oxo-5β-bufa-20,22-dienolide
3β-[(4-O-β-D-Glucopyranosyl-6-deoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5β-bufa-20,22-dienolide
CAS registry number:
13289-18-4
Regulation number (2):
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