Chem
J-GLOBAL ID：200907036989352894   Nikkaji number：J1.198.807E

Decatromicin A

デカトロミシン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： C45H57ClN2O10
Molecular formula furigana： C45-H57-CL-N2-O10
Molecular weight： 821.410
InChI： InChI=1S/C45H57ClN2O10/c1-7-26-21-45-39(51)34(42(55)58-45)38(50)44(8-2)27(12-10-9-11-23(3)20-43(45,6)22-29(26)41(53)54)14-15-28-30(44)16-13-24(4)37(28)57-33-19-32(49)35(25(5)56-33)48-40(52)36-31(46)17-18-47-36/h9-10,14-15,17-18,20,22,24-28,30,32-33,35,37,47,49,51H,7-8,11-13,16,19,21H2,1-6H3,(H,48,52)(H,53,54)/t24-,25+,26-,27+,28-,30+,32+,33-,35+,37-,43-,44+,45+/m0/s1
InChI key： YKLXDAWPGVZXKC-OFNCFJEVSA-N
SMILES： CC[C@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@]2(CC)[C@H](CC=CCC(=C[C@@]3(C)C=C1C(=O)O)C)C=C[C@@H]1[C@@H](O[C@H]3C[C@@H](O)[C@H](NC(=O)c4[nH]ccc4Cl)[C@@H](C)O3)[C@@H](C)CC[C@@H]21
Systematic name  (3)：
  • (21β)-7-O-[4-[[(3-クロロ-1H-ピロール-2-イル)カルボニル]アミノ]-2,4,6-トリデオキシ-β-D-グルコピラノシル]-6α,16,18α,28,31-ペンタメチル-13,14-ジデヒドロ-2,25-カルボニル-25-デス(ホルミルオキシ)-1,2-セコクロロトリコリド
  • (1S,3S,6S,13R,16S,17S,18S,21R,22R)-17-{[(2R,4R,5S,6R)-5-(3-クロロ-1H-ピロール-2-アミド)-4-ヒドロキシ-6-メチルオキサン-2-イル]オキシ}-3,22-ジエチル-27-ヒドロキシ-6,8,18-トリメチル-23,25-ジオキソ-26-オキサペンタシクロ[22.2.1.01,6.013,22.016,21]ヘプタコサ-4,7,10,14,24(27)-ペンタエン-4-カルボン酸
  • (1S,3S,6S,13R,16S,17S,18S,21R,22R)-17-{[(2R,4R,5S,6R)-5-(3-chloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid
Other name (4)：
  • (21β)-7-O-[4-[[(3-Chloro-1H-pyrrole-2-yl)carbonyl]amino]-2,4,6-trideoxy-β-D-glucopyranosyl]-6α,16,18α,28,31-pentamethyl-13,14-didehydro-2,25-carbonyl-25-des(formyloxy)-1,2-secochlorothricolide
  • デカトロミシンA
  • Decatromicin A
  • デカトロマイシンA
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