Chem
J-GLOBAL ID：200907025393953457   Nikkaji number：J1.049.653E

(+)-Calyculin A

(+)-カリクリンA
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： C50H81N4O15P
Molecular formula furigana： C50-H81-N4-O15-P
Molecular weight： 1009.185
InChI： InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m1/s1
InChI key： FKAWLXNLHHIHLA-LIKMAGLISA-N
SMILES： COC[C@H]([C@@H](O)[C@@H](O)C(=O)NCC[C@@H](C)c1nc(/C=C/C[C@H]2O[C@@]3(C[C@H](O)[C@H]2C)O[C@@H]([C@@H](C[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)OC)[C@@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
Systematic name  (3)：
  • N-[(R)-3-[4-[(E)-3-[(2S,3S,5S,7R,8R,9S)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,13Z)-14-シアノ-3,5-ジヒドロキシ-1-メトキシ-4,6,8,9,13-ペンタメチル-7,9,11,13-テトラデカテトラエニル]-9-ヒドロキシ-4,4,8-トリメチル-3-(ホスホノオキシ)-1,6-ジオキサスピロ[4.5]デカ-7-イル]-1-プロペニル]-2-オキサゾリル]ブチル]-4-(ジメチルアミノ)-5-O-メチル-4-デオキシ-D-リボン酸アミド
  • {[(2S,3S,5S,7R,8R,9S)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,13Z)-14-シアノ-3,5-ジヒドロキシ-1-メトキシ-4,6,8,9,13-ペンタメチルテトラデカ-7,9,11,13-テトラエン-1-イル]-7-[(2E)-3-{2-[(2R)-4-[(2R,3R,4R)-4-(ジメチルアミノ)-2,3-ジヒドロキシ-5-メトキシペンタンアミド]ブタン-2-イル]-1,3-オキサゾール-4-イル}プロパ-2-エン-1-イル]-9-ヒドロキシ-4,4,8-トリメチル-1,6-ジオキサスピロ[4.5]デカン-3-イル]オキシ}ホスホン酸
  • {[(2S,3S,5S,7R,8R,9S)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(2R)-4-[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxy}phosphonic acid
Other name (3)：
  • N-[(R)-3-[4-[(E)-3-[(2S,3S,5S,7R,8R,9S)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,13Z)-14-Cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-7,9,11,13-tetradecatetrenyl]-9-hydroxy-4,4,8-trimethyl-3-(phosphonooxy)-1,6-dioxaspiro[4.5]deca-7-yl]-1-propenyl]-2-oxazolyl]butyl]-4-(dimethylamino)-5-O-methyl-4-deoxy-D-ribonic acidamide
  • (+)-カリクリンA
  • (+)-Calyculin A
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