(Q82903433)

English

N-Butyl-2-[(5-{4-[3,17-dihydroxyestra-1(10),2,4-trien-11-yl]phenoxy}pentyl)sulfanyl]-N-methylacetamide

group of stereoisomers with the chemical formula C₃₆H₅₁NO₄S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

593.353880112 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₆H₅₁NO₄S

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based on heuristic

inferred from SMILES

canonical SMILES

CCCCN(C)C(=O)CSCCCCCOc1ccc(C2CC3(C)C(O)CCC3C3CCc4cc(O)ccc4C23)cc1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCCN(C)C(=O)CSCCCCCOc1ccc([C@H]2C[C@@]3(C)C(CC[C@@H]3O)C3CCc4cc(O)ccc4C32)cc1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C36H51NO4S/c1-4-5-19-37(3)34(40)24-42-21-8-6-7-20-41-28-13-9-25(10-14-28)31-23-36(2)32(17-18-33(36)39)30-15-11-26-22-27(38)12-16-29(26)35(30)31/h9-10,12-14,16,22,30-33,35,38-39H,4-8,11,15,17-21,23-24H2,1-3H3/t30?,31-,32?,33+,35?,36+/m1/s1

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InChIKey

SMZZRUZIOSLOJZ-DFGZGYOGSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID201357375

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(Q82903433)

N-Butyl-2-[(5-{4-[3,17-dihydroxyestra-1(10),2,4-trien-11-yl]phenoxy}pentyl)sulfanyl]-N-methylacetamide

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