(Q82914598)

English

11-{[2,28-Dihydroxy-3-oxolupa-1,20(29)-dien-28-ylidene]amino}undecanoic acid

chemical compound

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

651.4862741799999 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₁H₆₅NO₅

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based on heuristic

inferred from SMILES

canonical SMILES

C=C(C)C1CCC2(C(O)=NCCCCCCCCCCC(=O)O)CCC3(C)C(CCC4C5(C)C=C(O)C(=O)C(C)(C)C5CCC43C)C12

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C41H65NO5/c1-27(2)28-19-22-41(36(47)42-25-15-13-11-9-8-10-12-14-16-33(44)45)24-23-39(6)29(34(28)41)17-18-32-38(5)26-30(43)35(46)37(3,4)31(38)20-21-40(32,39)7/h26,28-29,31-32,34,43H,1,8-25H2,2-7H3,(H,42,47)(H,44,45)/t28-,29?,31-,32+,34+,38-,39+,40+,41-/m0/s1

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InChIKey

PBBDTSDEDJSERZ-JBMBWVORSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID201366847

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(Q82914598)

11-{[2,28-Dihydroxy-3-oxolupa-1,20(29)-dien-28-ylidene]amino}undecanoic acid

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Identifiers

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