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Chemistry, part 2

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Concept information

... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > isoprenoid > terpenoid > triterpenoid > limonoid > 2-acetyloxy-3-methylpentanoic acid [(3s,3ar,4r,5r)-6-[(2s,4r,5s)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-4-oxepanyl]-5-formyloxy-3-(3-furanyl)-7a-hydroxy-3a-methyl-7-methylene-1-oxo-3,4,5,6-tetrahydro-2h-inden-4-yl] ester
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > lipid > isoprenoid > terpenoid > triterpenoid > limonoid > 2-acetyloxy-3-methylpentanoic acid [(3s,3ar,4r,5r)-6-[(2s,4r,5s)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-4-oxepanyl]-5-formyloxy-3-(3-furanyl)-7a-hydroxy-3a-methyl-7-methylene-1-oxo-3,4,5,6-tetrahydro-2h-inden-4-yl] ester

Preferred term

2-acetyloxy-3-methylpentanoic acid [(3s,3ar,4r,5r)-6-[(2s,4r,5s)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-4-oxepanyl]-5-formyloxy-3-(3-furanyl)-7a-hydroxy-3a-methyl-7-methylene-1-oxo-3,4,5,6-tetrahydro-2h-inden-4-yl] ester  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C40H52O17

inchi

  • InChI=1S/C40H52O17/c1-11-20(2)33(55-24(6)44)36(48)56-35-34(53-19-41)32(21(3)40(49)28(45)14-26(39(35,40)9)25-12-13-51-17-25)38(8)27(15-30(46)50-10)37(7,18-52-22(4)42)57-31(47)16-29(38)54-23(5)43/h12-13,17,19-20,26-27,29,32-35,49H,3,11,14-16,18H2,1-2,4-10H3/t20?,26-,27?,29-,32?,33?,34+,35-,37+,38+,39+,40?/m0/s1

inchikey

  • NIDUTZAIIODVCH-FHNSGPDVSA-N

mass

  • 804.832

monoisotopicmass

  • 804.32045

smiles

  • CCC(C)C(C(=O)O[C@H]1[C@@H](C(C(=C)C2([C@@]1([C@@H](CC2=O)C3=COC=C3)C)O)[C@]4([C@H](CC(=O)O[C@](C4CC(=O)OC)(C)COC(=O)C)OC(=O)C)C)OC=O)OC(=O)C

subset

  • 2_STAR

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:110188

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