Chem
J-GLOBAL ID：200907090014803172   Nikkaji number：J770.940D

Calyculin C

カリクリンC
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： C51H83N4O15P
Molecular formula furigana： C51-H83-N4-O15-P
Molecular weight： 1023.212
InChI： InChI=1S/C51H83N4O15P/c1-29(21-22-52)17-15-18-30(2)31(3)23-32(4)43(58)36(8)39(56)25-42(66-14)46-47(70-71(62,63)64)50(9,10)51(69-46)26-40(57)35(7)41(68-51)20-16-19-37-27-67-49(54-37)33(5)24-34(6)53-48(61)45(60)44(59)38(28-65-13)55(11)12/h15-19,21,23,27,32-36,38-47,56-60H,20,24-26,28H2,1-14H3,(H,53,61)(H2,62,63,64)/b17-15+,19-16+,29-21-,30-18+,31-23+/t32-,33+,34-,35+,36+,38-,39+,40-,41+,42+,43-,44-,45-,46-,47+,51-/m1/s1
InChI key： MDHVPFKPZGGNLB-BNEZYVTESA-N
SMILES： COC[C@H]([C@@H](O)[C@@H](O)C(=O)N[C@H](C)C[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-[(1R,3S)-1-メチル-3-[4-[(E)-3-[(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,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-デオキシ-4-(ジメチルアミノ)-5-O-メチル-D-リボン酸アミド
  • {[(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,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-[(2S,4R)-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]ペンタン-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
  • {[(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,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-[(2S,4R)-4-[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]pentan-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)：
  • カリクリンC
  • Calyculin C
  • N-[(1R,3S)-1-Methyl-3-[4-[(E)-3-[(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,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]dec-7-yl]-1-propenyl]-2-oxazolyl]butyl]-4-deoxy-4-(dimethylamino)-5-O-methyl-D-ribonic acidamide
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