Chem
J-GLOBAL ID：200907062936053098   Nikkaji number：J1.898.835F

Apratoxin C

アプラトキシン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： C44H67N5O8S
Molecular formula furigana： C44-H67-N5-O8-S
Molecular weight： 826.110
InChI： InChI=1S/C44H67N5O8S/c1-12-27(5)38-43(54)49-19-13-14-35(49)44(55)57-37(25(2)3)21-26(4)20-36(50)29(7)40-45-32(24-58-40)22-28(6)39(51)46-34(23-31-15-17-33(56-11)18-16-31)42(53)47(9)30(8)41(52)48(38)10/h15-18,22,25-27,29-30,32,34-38,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)/b28-22+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1
InChI key： OIRVOJCFIYCVDL-ADWUXKIFSA-N
SMILES： CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)/C(=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)C(C)C)/C
Systematic name  (3)：
  • N-メチルシクロ[L-Ile-L-Pro-[(2E,4S,8S,9S,11S,13S)-1-オキソ-2,8,11,14-テトラメチル-9-ヒドロキシ-13-ヒドロキシ*-4,7-エピニトリロ-6-チア-2-ペンタデセン-1-イル]-O-メチル-L-Tyr-N-メチル-L-Ala-]
  • (2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-ブタン-2-イル]-3-ヒドロキシ-22-[(4-メトキシフェニル)メチル]-2,5,17,19,20,25-ヘキサメチル-7-(プロパン-2-イル)-8-オキサ-29-チア-14,17,20,23,30-ペンタアザトリシクロ[25.2.1.010,14]トリアコンタ-1(30),25-ジエン-9,15,18,21,24-ペンタオン
  • (2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-7-(propan-2-yl)-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone
Other name (3)：
  • N-Methylcyclo[L-Ile-L-Pro-[(2E,4S,8S,9S,11S,13S)-1-oxo-2,8,11,14-tetramethyl-9-hydroxy-13-hydroxy-4,7-epinitrilo-6-thia-2-pentadecene-1-yl]-O-methyl-L-Tyr-N-methyl-L-Ala-]
  • アプラトキシンC
  • Apratoxin C
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