(Q72487729)

English

loteprednol

chemical compound

chloromethyl (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
17a-hydroxy-11b-hydroxy-3-oxoandrosta-1,4-diene-17-carboxylic acid chloromethyl ester

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Statements

instance of

type of chemical entity

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subclass of

3-oxo-Delta(1),Delta(4)-steroid

1 reference

based on heuristic

inferred from SMILES

chemical structure

Loteprednol.svg
595 × 525; 19 KB

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mass

394.154701644 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₁H₂₇ClO₅

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canonical SMILES

CC12CC(C3C(C1CCC2(C(=O)OCCl)O)CCC4=CC(=O)C=CC34C)O

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isomeric SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)OCCl)O)CCC4=CC(=O)C=C[C@]34C)O

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Commons category

Loteprednol

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Identifiers

InChI

InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1

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InChIKey

YPZVAYHNBBHPTO-MXRBDKCISA-N

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CAS Registry Number

129260-79-3

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InChIKey

YPZVAYHNBBHPTO-MXRBDKCISA-N

10 April 2021

https://commonchemistry.cas.org/detail?cas_rn=129260-79-3

PubChem CID

9865442

1 reference

matched by identifier from

InChIKey

YPZVAYHNBBHPTO-MXRBDKCISA-N

ChEBI ID

50848

mapping relation type

exact match

2 references

stated in

ChEBI release 2021-03-01

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1

SureChEMBL ID

SCHEMBL3826

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

YPZVAYHNBBHPTO-MXRBDKCISA-N

1 reference

2 references

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

matched by identifier from

InChIKey

YPZVAYHNBBHPTO-MXRBDKCISA-N

DSSTOX compound identifier

DTXCID0078619

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DrugBank ID

DB00873

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matched by identifier from

InChIKey

YPZVAYHNBBHPTO-MXRBDKCISA-N

Human Metabolome Database ID

HMDB0015011

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

YPZVAYHNBBHPTO-MXRBDKCISA-N

UNII

Z8CBU6KR16

1 reference

matched by identifier from

InChIKey

YPZVAYHNBBHPTO-MXRBDKCISA-N

MedlinePlus drug identifier

a619025

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Probes And Drugs ID

PD009672

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Multilingual sites(1 entry)

commonswiki Category:Loteprednol