(Q82909955)

English

11-({3,28-Dihydroxy-29-[(2-hydroxyethyl)sulfanyl]lup-20(30)-en-28-ylidene}amino)undecanoic acid

group of stereoisomers with the chemical formula C₄₃H₇₃NO₅S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

715.520945436 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₃H₇₃NO₅S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

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

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C=C(CSCCO)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C43H73NO5S/c1-30(29-50-28-27-45)31-18-23-43(38(49)44-26-14-12-10-8-7-9-11-13-15-36(47)48)25-24-41(5)32(37(31)43)16-17-34-40(4)21-20-35(46)39(2,3)33(40)19-22-42(34,41)6/h31-35,37,45-46H,1,7-29H2,2-6H3,(H,44,49)(H,47,48)/t31-,32+,33-,34?,35-,37+,40-,41+,42+,43-/m0/s1

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InChIKey

UVSAVYCJNRMRFC-BOWRCTOHSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID301362755

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(Q82909955)

11-({3,28-Dihydroxy-29-[(2-hydroxyethyl)sulfanyl]lup-20(30)-en-28-ylidene}amino)undecanoic acid

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