U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C27H30O4
Molecular Weight 418.5247
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ESTRADIOL 17-ACETATE 3-BENZOATE

SMILES

[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@]3([H])C4=C(CC[C@@]23[H])C=C(OC(=O)C5=CC=CC=C5)C=C4

InChI

InChIKey=CRJBVQYNQZNAOQ-RYIFMDQWSA-N
InChI=1S/C27H30O4/c1-17(28)30-25-13-12-24-23-10-8-19-16-20(31-26(29)18-6-4-3-5-7-18)9-11-21(19)22(23)14-15-27(24,25)2/h3-7,9,11,16,22-25H,8,10,12-15H2,1-2H3/t22-,23-,24+,25+,27+/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
ESTRADIOL 17-ACETATE 3-BENZOATE
Common Name English
ESTRA-1,3,5(10)-TRIENE-3,17-DIOL (17.BETA.)-, 17-ACETATE 3-BENZOATE
Common Name English
ESTRADIOL BENZOATE IMPURITY H [EP IMPURITY]
Common Name English
ESTRADIOL, 17-ACETATE 3-BENZOATE
Common Name English
Code System Code Type Description
ECHA (EC/EINECS)
225-597-7
Created by admin on Sat Dec 16 06:50:04 GMT 2023 , Edited by admin on Sat Dec 16 06:50:04 GMT 2023
PRIMARY
PUBCHEM
107615
Created by admin on Sat Dec 16 06:50:04 GMT 2023 , Edited by admin on Sat Dec 16 06:50:04 GMT 2023
PRIMARY
CAS
4954-17-0
Created by admin on Sat Dec 16 06:50:04 GMT 2023 , Edited by admin on Sat Dec 16 06:50:04 GMT 2023
PRIMARY
EPA CompTox
DTXSID30964247
Created by admin on Sat Dec 16 06:50:04 GMT 2023 , Edited by admin on Sat Dec 16 06:50:04 GMT 2023
PRIMARY
FDA UNII
T8X3S85D7Q
Created by admin on Sat Dec 16 06:50:04 GMT 2023 , Edited by admin on Sat Dec 16 06:50:04 GMT 2023
PRIMARY