Chem
J-GLOBAL ID：202007000936375748   Nikkaji number：J3.746.364G

2EPS-A

(1S,3S,6S,7E,10E,13R,16S,17S,18S,21R,22R)-17-{[(2R,4R,5S,6R)-5-(3,5-ジクロロ-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
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： C45H56Cl2N2O10
Molecular formula furigana： C45-H56-CL2-N2-O10
Molecular weight： 855.850
InChI： InChI=1S/C45H56Cl2N2O10/c1-7-25-20-45-39(52)34(42(56)59-45)38(51)44(8-2)26(12-10-9-11-22(3)19-43(45,6)21-28(25)41(54)55)14-15-27-29(44)16-13-23(4)37(27)58-33-18-31(50)35(24(5)57-33)49-40(53)36-30(46)17-32(47)48-36/h9-10,14-15,17,19,21,23-27,29,31,33,35,37,48,50,52H,7-8,11-13,16,18,20H2,1-6H3,(H,49,53)(H,54,55)/b10-9+,22-19+/t23-,24+,25-,26+,27-,29+,31+,33-,35+,37-,43-,44+,45+/m0/s1
InChI key： OKYWSSBYCHUWKT-SHSCNYKZSA-N
SMILES： CC[C@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@]2(CC)[C@H](C/C=C/C/C(=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]c(Cl)cc4Cl)[C@@H](C)O3)[C@@H](C)CC[C@@H]21
Systematic name  (2)：
  • (1S,3S,6S,7E,10E,13R,16S,17S,18S,21R,22R)-17-{[(2R,4R,5S,6R)-5-(3,5-ジクロロ-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,7E,10E,13R,16S,17S,18S,21R,22R)-17-{[(2R,4R,5S,6R)-5-(3,5-dichloro-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 (1)：
  • 2EPS-A
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