Chem
J-GLOBAL ID:200907018403707020   Nikkaji number:J2.328.780C

N-[4-[3-Hydroxyestra-2,4,1(10)-triene-17β-yloxy]-4-oxobutyryl]-L-Asp-L-Asp-L-Asp-L-Asp-L-Asp-L-Asp-OH

N-[4-[3-ヒドロキシエストラ-2,4,1(10)-トリエン-17β-イルオキシ]-4-オキソブチリル]-L-Asp-L-Asp-L-Asp-L-Asp-L-Asp-L-Asp-OH
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: C46H58N6O23
Molecular formula furigana: C46-H58-N6-O23
Molecular weight: 1062.989
InChI: InChI=1S/C46H58N6O23/c1-46-11-10-22-21-5-3-20(53)12-19(21)2-4-23(22)24(46)6-7-31(46)75-39(67)9-8-32(54)47-25(13-33(55)56)40(68)48-26(14-34(57)58)41(69)49-27(15-35(59)60)42(70)50-28(16-36(61)62)43(71)51-29(17-37(63)64)44(72)52-30(45(73)74)18-38(65)66/h3,5,12,22-31,53H,2,4,6-11,13-18H2,1H3,(H,47,54)(H,48,68)(H,49,69)(H,50,70)(H,51,71)(H,52,72)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,73,74)/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,46+/m1/s1
InChI key: GAKZJLSSJVSZNY-PBOVYKORSA-N
SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
Systematic name  (3):
  • N-[4-[3-ヒドロキシエストラ-2,4,1(10)-トリエン-17β-イルオキシ]-4-オキソブチリル]-L-Asp-L-Asp-L-Asp-L-Asp-L-Asp-L-Asp-OH
  • (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(4-{[(1S,3aS,3bR,9bS,11aS)-7-ヒドロキシ-11a-メチル-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イル]オキシ}-4-オキソブタンアミド)-3-カルボキシプロパンアミド]-3-カルボキシプロパンアミド]-3-カルボキシプロパンアミド]-3-カルボキシプロパンアミド]-3-カルボキシプロパンアミド]ブタン二酸
  • (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(4-{[(1S,3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-4-oxobutanamido)-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]butanedioic acid
Other name (1):
  • N-[4-[3-Hydroxyestra-2,4,1(10)-triene-17β-yloxy]-4-oxobutyryl]-L-Asp-L-Asp-L-Asp-L-Asp-L-Asp-L-Asp-OH
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