(Q82890180)

English

9-Chloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate--4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol (1/1)

group of stereoisomers with the chemical formula C₄₁H₅₈ClNO₁₀

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

759.374924736 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₁H₅₈ClNO₁₀

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based on heuristic

inferred from SMILES

canonical SMILES

CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(Cl)[C@@H](O)C[C@@]21C

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based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C28H37ClO7.C13H21NO3/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5;1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3;4-6,12,14-17H,7-8H2,1-3H3/t16-,19-,20-,21-,25-,26-,27?,28-;/m0./s1

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InChIKey

ASCBZCMRQCTAPJ-XEMJQECLSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID601347164

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(Q82890180)

9-Chloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate--4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol (1/1)

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