Chem
J-GLOBAL ID：200907002920638352   Nikkaji number：J506.534H

L-693989

L-693989
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： C50H80N8NaO20P
Molecular formula furigana： C50-H80-N8-NA-O20-P
Molecular weight： 1167.190
InChI： InChI=1S/C50H81N8O20P.Na/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(65)52-31-22-35(63)46(70)56-48(72)41-33(61)18-19-57(41)50(74)39(34(62)23-36(51)64)54-47(71)40(43(67)42(66)28-14-16-30(17-15-28)78-79(75,76)77)55-45(69)32-21-29(60)24-58(32)49(73)38(27(4)59)53-44(31)68;/h14-17,25-27,29,31-35,38-43,46,59-63,66-67,70H,5-13,18-24H2,1-4H3,(H2,51,64)(H,52,65)(H,53,68)(H,54,71)(H,55,69)(H,56,72)(H2,75,76,77);/q;+1/p-1/t25?,26?,27-,29-,31+,32+,33+,34-,35-,38+,39+,40+,41+,42+,43+,46-;/m1./s1
InChI key： VAHIZUPRWJROTF-IBKPHRKDSA-M
SMILES： CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(OP(=O)(O)O[Na])cc1)[C@H](O)CC(=O)N
Systematic name  (4)：
  • シクロ[L-Thr-[(4R)-4-ヒドロキシ-L-Pro-]-[(3S,4S)-3,4-ジヒドロキシ-4-[4-[(ソジオオキシホスホニル)オキシ]フェニル]-L-Abu-]-[(3R)-3-ヒドロキシ-L-Gln-]-[(3S)-3-ヒドロキシ-L-Pro-]-[(4R,5R)-4,5-ジヒドロキシ-N2-(10,12-ジメチルテトラデカノイル)-L-Orn*-]]
  • シクロ[L-Thr-4β-ヒドロキシ-L-Pro-[(3S,4S)-3,4-ジヒドロキシ-4-[4-[[(ソジオオキシ)ホスホニル]オキシ]フェニル]-L-Abu-]-4-カルバモイル-L-Thr-3β-ヒドロキシ-L-Pro-[(4R,5R)-N2-(10,12-ジメチルミリストイル)-4,5-ジヒドロキシ-L-Orn*-]]
  • {4-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-2-カルバモイル-1-ヒドロキシエチル]-18-(10,12-ジメチルテトラデカンアミド)-11,20,21,25-テトラヒドロキシ-15-[(1R)-1-ヒドロキシエチル]-2,5,8,14,17,23-ヘキサオキソ-1,4,7,13,16,22-ヘキサアザトリシクロ[22.3.0.09,13]ヘプタコサン-6-イル]-1,2-ジヒドロキシエチル]フェノキシ}(ソジオオキシ)ホスフィン酸
  • {4-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-18-(10,12-dimethyltetradecanamido)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]phenoxy}(sodiooxy)phosphinic acid
Other name (2)：
  • L-693989
  • Cyclo[L-Thr-4β-hydroxy-L-Pro-[(3S,4S)-3,4-dihydroxy-4-[4-[[(sodiooxy)phosphonyl]oxy]phenyl]-L-Abu-]-4-carbamoyl-L-Thr-3β-hydroxy-L-Pro-[(4R,5R)-N2-(10,12-dimethylmyristoyl)-4,5-dihydroxy-L-Orn*-]]
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