E7B

(2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10R)-10-{(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-3,7-dihydroxy-2-methoxy-6-methyl-1-(1-methylethyl)-5-oxoundecyl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid


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Chemical Component Summary

Name(2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10R)-10-{(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-3,7-dihydroxy-2-methoxy-6-methyl-1-(1-methylethyl)-5-oxoundecyl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
Identifiers(Z)-2-[(1R)-3-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3R,6R,8S,9S)-3,9-dimethyl-2-[(3S)-3-methyl-4-oxo-pentyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxo-tridecan-3-yl]oxy-1-hydroxy-3-oxo-propyl]-3-methyl-but-2-enedioic acid
FormulaC41 H68 O14
Molecular Weight784.97
TypeNON-POLYMER
Isomeric SMILESC[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@@H]([C@@H](C(C)C)OC(=O)C[C@H](/C(=C(\C)/C(=O)O)/C(=O)O)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C
InChIInChI=1S/C41H68O14/c1-21(2)36(53-34(47)20-31(45)35(40(50)51)27(8)39(48)49)38(52-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(55-37)17-15-23(4)33(54-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3,(H,48,49)(H,50,51)/b35-27-/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38-,41+/m0/s1
InChIKeyFLYBGKSOQRCWMB-SPVJCFRKSA-N

Chemical Details

Formal Charge0
Atom Count123
Chiral Atom Count13
Bond Count124
Aromatic Bond Count0

Related Resource References

Resource NameReference
Pharos CHEMBL406220
PubChem 44451975
ChEMBL CHEMBL406220