(Q82988527)

English

2-{[3-Hydroxyestra-1(10),2,4-trien-17-yl]oxy}-2-oxoethyl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate

group of stereoisomers with the chemical formula C₃₄H₄₃Cl₂NO₅

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

615.2518288359998 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₄H₄₃Cl₂NO₅

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based on heuristic

inferred from SMILES

canonical SMILES

CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC12CCC3c4ccc(O)cc4CCC3C1CC[C@@H]2OC(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C34H43Cl2NO5/c1-34-16-15-28-27-12-10-26(38)21-24(27)7-11-29(28)30(34)13-14-31(34)42-33(40)22-41-32(39)4-2-3-23-5-8-25(9-6-23)37(19-17-35)20-18-36/h5-6,8-10,12,21,28-31,38H,2-4,7,11,13-20,22H2,1H3/t28?,29?,30?,31-,34?/m0/s1

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InChIKey

BLZFYQBYJHKGPF-CWTAYCDISA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID801423691

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(Q82988527)

2-{[3-Hydroxyestra-1(10),2,4-trien-17-yl]oxy}-2-oxoethyl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate

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