Chem
J-GLOBAL ID:200907097948507688   Nikkaji number:J1.714.146E

[(R)-2-Carboxy-2-[[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylene-2,6,13,17-nonadecatetrenyl]oxy]ethoxy]phosphonyl 2-O-[2-(acetylamino)-4-O-[2-(acetylamino)-4-O-[6-oxo-6-[[1-[(E)-4-(2-aminoethoxy)cinnamyl]-2,5-dioxocyclopentyl]amino]-β-D-fucopyranosyl]-2,6-dideoxy-β-D-gluco-hexopyranosyl]-6-O-β-D-glucopyranosyl-2-deoxy-β-D-gluco-hexopyranosyl]-3-O-carbamoyl-4-C-methyl-α-D-glucopyranosiduronamide

[(R)-2-カルボキシ-2-[[(2Z,6E,13E)-3,8,8,14,18-ペンタメチル-11-メチレン-2,6,13,17-ノナデカテトラエニル]オキシ]エトキシ]ホスホニル2-O-[2-(アセチルアミノ)-4-O-[2-(アセチルアミノ)-4-O-[6-オキソ-6-[[1-[(E)-4-(2-アミノエトキシ)シンナミル]-2,5-ジオキソシクロペンチル]アミノ]-β-D-フコピラノシル]-2,6-ジデオキシ-β-D-gluco-ヘキソピラノシル]-6-O-β-D-グルコピラノシル-2-デオキシ-β-D-gluco-ヘキソピラノシル]-3-O-カルバモイル-4-C-メチル-α-D-グルコピラノシドウロンアミド
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: C80H121N6O35P
Molecular formula furigana: C80-H121-N6-O35-P
Molecular weight: 1757.829
InChI: InChI=1S/C80H121N6O35P/c1-39(2)16-14-18-40(3)20-21-42(5)28-32-78(9,10)30-13-12-17-41(4)29-34-109-50(71(102)103)38-111-122(106,107)121-76-66(67(120-77(83)104)79(11,105)68(119-76)69(82)100)118-73-54(85-45(8)89)57(94)64(49(114-73)37-110-74-61(98)58(95)55(92)48(36-87)113-74)116-72-53(84-44(7)88)56(93)63(43(6)112-72)115-75-62(99)59(96)60(97)65(117-75)70(101)86-80(51(90)26-27-52(80)91)31-15-19-46-22-24-47(25-23-46)108-35-33-81/h13,15-16,19-20,22-25,29-30,43,48-50,53-68,72-76,87,92-99,105H,5,12,14,17-18,21,26-28,31-38,81H2,1-4,6-11H3,(H2,82,100)(H2,83,104)(H,84,88)(H,85,89)(H,86,101)(H,102,103)(H,106,107)/b19-15+,30-13+,40-20+,41-29-/t43-,48-,49-,50-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65+,66-,67-,68-,72+,73+,74-,75-,76-,79+/m1/s1
InChI key: NDHKGRWNYKENOL-QISPCYHKSA-N
SMILES: C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]3[C@@H](OP(=O)(O)OC[C@@H](OC/C=C(/C)\CC/C=C/C(C)(C)CCC(=C)C/C=C(\C)/CCC=C(C)C)C(=O)O)O[C@H](C(=O)N)[C@@](C)(O)[C@@H]3OC(=O)N)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NC1(C/C=C/c2ccc(OCCN)cc2)C(=O)CCC1=O
Systematic name  (3):
  • [(R)-2-カルボキシ-2-[[(2Z,6E,13E)-3,8,8,14,18-ペンタメチル-11-メチレン-2,6,13,17-ノナデカテトラエニル]オキシ]エトキシ]ホスホニル2-O-[2-(アセチルアミノ)-4-O-[2-(アセチルアミノ)-4-O-[6-オキソ-6-[[1-[(E)-4-(2-アミノエトキシ)シンナミル]-2,5-ジオキソシクロペンチル]アミノ]-β-D-フコピラノシル]-2,6-ジデオキシ-β-D-gluco-ヘキソピラノシル]-6-O-β-D-グルコピラノシル-2-デオキシ-β-D-gluco-ヘキソピラノシル]-3-O-カルバモイル-4-C-メチル-α-D-グルコピラノシドウロンアミド
  • (2R)-3-[({[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5R,6S)-6-({1-[(2E)-3-[4-(2-アミノエトキシ)フェニル]プロパ-2-エン-1-イル]-2,5-ジオキソシクロペンチル}カルバモイル)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}-3-アセトアミド-4-ヒドロキシ-6-メチルオキサン-2-イル]オキシ}-3-アセトアミド-4-ヒドロキシ-6-({[(2R,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}メチル)オキサン-2-イル]オキシ}-6-カルバモイル-4-(カルバモイルオキシ)-5-ヒドロキシ-5-メチルオキサン-2-イル]オキシ}(ヒドロキシ)ホスホリル)オキシ]-2-{[(2Z,6E,13E)-3,8,8,14,18-ペンタメチル-11-メチリデンノナデカ-2,6,13,17-テトラエン-1-イル]オキシ}プロパン酸
  • (2R)-3-[({[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5R,6S)-6-({1-[(2E)-3-[4-(2-aminoethoxy)phenyl]prop-2-en-1-yl]-2,5-dioxocyclopentyl}carbamoyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-methyloxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-carbamoyl-4-(carbamoyloxy)-5-hydroxy-5-methyloxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-2-{[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraen-1-yl]oxy}propanoic acid
Other name (1):
  • [(R)-2-Carboxy-2-[[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylene-2,6,13,17-nonadecatetrenyl]oxy]ethoxy]phosphonyl 2-O-[2-(acetylamino)-4-O-[2-(acetylamino)-4-O-[6-oxo-6-[[1-[(E)-4-(2-aminoethoxy)cinnamyl]-2,5-dioxocyclopentyl]amino]-β-D-fucopyranosyl]-2,6-dideoxy-β-D-gluco-hexopyranosyl]-6-O-β-D-glucopyranosyl-2-deoxy-β-D-gluco-hexopyranosyl]-3-O-carbamoyl-4-C-methyl-α-D-glucopyranosiduronamide
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