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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 > [(1s,2r,7s,10r,16r,17r,18r,20s)-7-[(2s,3r,4s,5s)-3-[(2s,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-2,6,6,10,16-pentamethyl-18-[(2r)-3-methylbut-3-en-2-yl]-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-17-yl] acetate
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > lipid > isoprenoid > terpenoid > triterpenoid > [(1s,2r,7s,10r,16r,17r,18r,20s)-7-[(2s,3r,4s,5s)-3-[(2s,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-2,6,6,10,16-pentamethyl-18-[(2r)-3-methylbut-3-en-2-yl]-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-17-yl] acetate

Preferred term

[(1s,2r,7s,10r,16r,17r,18r,20s)-7-[(2s,3r,4s,5s)-3-[(2s,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-2,6,6,10,16-pentamethyl-18-[(2r)-3-methylbut-3-en-2-yl]-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-17-yl] acetate  

Type

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

Broader concept

charge

  • 0

formula

  • C49H78O19

inchi

  • InChI=1S/C49H78O19/c1-21(2)22(3)36-40(62-23(4)52)47(9,59)39-24-10-11-29-45(7)14-13-30(44(5,6)28(45)12-15-46(29,8)48(24)19-49(39,68-36)61-20-48)65-43-38(67-41-34(57)32(55)27(17-51)64-41)37(25(53)18-60-43)66-42-35(58)33(56)31(54)26(16-50)63-42/h22,24-43,50-51,53-59H,1,10-20H2,2-9H3/t22-,24?,25+,26-,27+,28?,29?,30+,31-,32+,33+,34-,35-,36-,37+,38-,39?,40-,41+,42+,43+,45+,46-,47?,48+,49+/m1/s1

inchikey

  • ZAWVKTOAAOBPLL-ZNCFAQLLSA-N

mass

  • 971.144

monoisotopicmass

  • 970.51373

smiles

  • O1[C@]23O[C@@]([C@@H](OC(=O)C)C(O)(C3C4[C@]([C@]5(C([C@@]6(C(CC5)C([C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)[C@H]7O[C@@H]9O[C@H]([C@H](O)[C@H]9O)CO)CC6)(C)C)C)CC4)C)(C2)C1)C)([C@H](C)C(C)=C)[H]

subset

  • 2_STAR

synonym EXACT

  • [(1S,2R,7S,10R,16R,17R,18R,20S)-7-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-2,6,6,10,16-pentamethyl-18-[(2R)-3-methylbut-3-en-2-yl]-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-17-yl] acetate

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:181969

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