Chem
J-GLOBAL ID：200907088333511953   Nikkaji number：J1.185.587C

6-O-[4-O-α-D-Mannopyranosyl-2-(tert-butoxycarbonylamino)-6-[3-(4-azidophenyl)thioureido]-2,6-dideoxy-α-D-glucopyranosyl]-1-O-(1-O,2-O-dihexadecanoyl-L-glycero-3-phospho)-2-O,3-O:4-O,5-O-dicyclohexylidene-D-myo-inositol

6-O-[4-O-α-D-マンノピラノシル-2-(tert-ブトキシカルボニルアミノ)-6-[3-(4-アジドフェニル)チオウレイド]-2,6-ジデオキシ-α-D-グルコピラノシル]-1-O-(1-O,2-O-ジヘキサデカノイル-L-グリセロ-3-ホスホ)-2-O,3-O:4-O,5-O-ジシクロヘキシリデン-D-myo-イノシトール
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： C77H129N4[N-][N+]O23PS
Molecular formula furigana： C77-H129-N6-O23-P-S
Molecular weight： 1569.930
InChI： InChI=1S/C77H129N6O23PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-32-38-57(85)94-50-54(96-58(86)39-33-29-27-25-23-21-19-17-15-13-11-9-7-2)51-95-107(92,93)106-70-65(66-67(102-76(101-66)44-34-30-35-45-76)68-69(70)104-77(103-68)46-36-31-37-47-77)100-71-59(81-74(91)105-75(3,4)5)61(88)64(99-72-63(90)62(89)60(87)56(49-84)98-72)55(97-71)48-79-73(108)80-52-40-42-53(43-41-52)82-83-78/h40-43,54-56,59-72,84,87-90H,6-39,44-51H2,1-5H3,(H,81,91)(H,92,93)(H2,79,80,108)/t54-,55-,56-,59-,60-,61-,62+,63+,64-,65-,66-,67+,68-,69-,70+,71-,72-/m1/s1
InChI key： IJPFFNCUILHGCL-DSDGTLGMSA-N
SMILES： CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O[C@H]1O[C@H](CNC(=S)Nc2ccc(cc2)N=[N+]=[N-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1NC(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Systematic name  (3)：
  • 6-O-[4-O-α-D-マンノピラノシル-2-(tert-ブトキシカルボニルアミノ)-6-[3-(4-アジドフェニル)チオウレイド]-2,6-ジデオキシ-α-D-グルコピラノシル]-1-O-(1-O,2-O-ジヘキサデカノイル-L-グリセロ-3-ホスホ)-2-O,3-O:4-O,5-O-ジシクロヘキシリデン-D-myo-イノシトール
  • [(1'S,2'R,6'R,7'S,8'R,9'R)-8'-{[(2R,3R,4R,5S,6R)-6-({[(4-アジドフェニル)カルバモチオイル]アミノ}メチル)-3-{[(tert-ブトキシ)カルボニル]アミノ}-4-ヒドロキシ-5-{[(2R,3S,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}ジスピロ[シクロヘキサン-1,4'-[3,5,10,12]テトラオキサトリシクロ[7.3.0.02,6]ドデカン-11',1''-シクロヘキサン]-7'-イルオキシ][(2R)-2,3-ビス(ヘキサデカノイルオキシ)プロポキシ]ホスフィン酸
  • [(1'S,2'R,6'R,7'S,8'R,9'R)-8'-{[(2R,3R,4R,5S,6R)-6-({[(4-azidophenyl)carbamothioyl]amino}methyl)-3-{[(tert-butoxy)carbonyl]amino}-4-hydroxy-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}dispiro[cyclohexane-1,4'-[3,5,10,12]tetraoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexan]-7'-yloxy][(2R)-2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid
Other name (1)：
  • 6-O-[4-O-α-D-Mannopyranosyl-2-(tert-butoxycarbonylamino)-6-[3-(4-azidophenyl)thioureido]-2,6-dideoxy-α-D-glucopyranosyl]-1-O-(1-O,2-O-dihexadecanoyl-L-glycero-3-phospho)-2-O,3-O:4-O,5-O-dicyclohexylidene-D-myo-inositol
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