Chem
J-GLOBAL ID：200907079168958213   Nikkaji number：J1.893.052H

1-O-(3β-Cholesteryl)-3-O-allyl-4-O,6-O-benzylidene-β-D-galactopyranose 2-benzoate

1-O-(3β-コレステリル)-3-O-アリル-4-O,6-O-ベンジリデン-β-D-ガラクトピラノース2-ベンゾアート
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： C50H68O7
Molecular formula furigana： C50-H68-O7
Molecular weight： 781.087
InChI： InChI=1S/C50H68O7/c1-7-29-52-44-43-42(31-53-47(57-43)35-19-12-9-13-20-35)55-48(45(44)56-46(51)34-17-10-8-11-18-34)54-37-25-27-49(5)36(30-37)21-22-38-40-24-23-39(33(4)16-14-15-32(2)3)50(40,6)28-26-41(38)49/h7-13,17-21,32-33,37-45,47-48H,1,14-16,22-31H2,2-6H3/t33-,37+,38+,39-,40+,41+,42-,43+,44+,45-,47?,48-,49+,50-/m1/s1
InChI key： ICYGKGGGIFJWHG-SIXQBLPQSA-N
SMILES： CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H]2COC(O[C@@H]2[C@H](OCC=C)[C@H]1OC(=O)c1ccccc1)c1ccccc1
Systematic name  (3)：
  • 1-O-(3β-コレステリル)-3-O-アリル-4-O,6-O-ベンジリデン-β-D-ガラクトピラノース2-ベンゾアート
  • (4aR,6R,7R,8S,8aS)-6-{[(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-ジメチル-1-[(2R)-6-メチルヘプタン-2-イル]-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-7-イル]オキシ}-2-フェニル-8-(プロパ-2-エン-1-イルオキシ)-ヘキサヒドロ-2H-ピラノ[3,2-d][1,3]ジオキシン-7-イル ベンゾアート
  • (4aR,6R,7R,8S,8aS)-6-{[(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-2-phenyl-8-(prop-2-en-1-yloxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl benzoate
Other name (1)：
  • 1-O-(3β-Cholesteryl)-3-O-allyl-4-O,6-O-benzylidene-β-D-galactopyranose 2-benzoate
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