Chem
J-GLOBAL ID：200907076817080282   Nikkaji number：J776.818D

Pyrrolosporin A

ピロロスポリン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： C44H54Cl2N2O10
Molecular formula furigana： C44-H54-CL2-N2-O10
Molecular weight： 841.820
InChI： InChI=1S/C44H54Cl2N2O10/c1-6-24-20-44-38(51)33(41(55)58-44)37(50)43(7-2)25(12-10-8-9-11-17-42(44,5)21-27(24)40(53)54)14-15-26-28(43)16-13-22(3)36(26)57-32-19-30(49)34(23(4)56-32)48-39(52)35-29(45)18-31(46)47-35/h8,10-11,14-15,17-18,21-26,28,30,32,34,36,47,49,51H,6-7,9,12-13,16,19-20H2,1-5H3,(H,48,52)(H,53,54)/t22-,23+,24-,25+,26-,28+,30-,32-,34+,36-,42-,43+,44+/m0/s1
InChI key： VJLGDMURVJFPJD-ZCNOJLJISA-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@@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  (3)：
  • (20S,23S)-6,14,18-トリデメチル-9-O-[4-[(3,5-ジクロロ-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-arabino-ヘキソピラノシル]-20,27,33-トリメチル-22-デス(ヒドロキシメチル)-22-カルボキシ-17-デオキシ-14-ヒドロ-16-デヒドロキジャノリド
  • (1S,3S,6S,13R,16S,17S,18S,21R,22R)-17-{[(2R,4S,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-6,18-ジメチル-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,4S,5S,6R)-5-(3,5-dichloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-27-hydroxy-6,18-dimethyl-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 (3)：
  • ピロロスポリンA
  • Pyrrolosporin A
  • (20S,23S)-6,14,18-Tridemethyl-9-O-[4-[(3,5-dichloro-1H-pyrrol-2-yl)carbonylamino]-2,4,6-trideoxy-β-D-arabino-hexopyranosyl]-20,27,33-trimethyl-22-des(hydroxymethyl)-22-carboxy-17-deoxy-14-hydro-16-dehydrokijanolide
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