ESTRADIOL BENZOATE

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Synonyms
Status
Molecule Category Free-form
UNII 1S4CJB5ZGN
EPA CompTox DTXSID9022998

Structure

InChI Key UYIFTLBWAOGQBI-BZDYCCQFSA-N
Smiles C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChI
InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28O3
Molecular Weight 376.5
AlogP 5.12
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Related Entries

Cross References

Resources Reference
ChEBI 77006
ChEMBL CHEMBL282575
DrugBank DB13953
DrugCentral 1058
FDA SRS 1S4CJB5ZGN
PubChem 222757
SureChEMBL SCHEMBL174896
ZINC ZINC000003881345
CONTENTS