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Details

Stereochemistry ABSOLUTE
Molecular Formula C19H28O3
Molecular Weight 304.4238
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 9,11-Seco-11-hydroxyestradiol 3-methyl ether

SMILES

[H][C@]1(CC[C@H](O)[C@@]1(C)CCO)[C@]2([H])CCC3=CC(OC)=CC=C3C2

InChI

InChIKey=VMOFEKZMARXKQM-BVBHFADKSA-N
InChI=1S/C19H28O3/c1-19(9-10-20)17(7-8-18(19)21)15-4-3-14-12-16(22-2)6-5-13(14)11-15/h5-6,12,15,17-18,20-21H,3-4,7-11H2,1-2H3/t15-,17+,18+,19+/m1/s1

HIDE SMILES / InChI

Molecular Formula C19H28O3
Molecular Weight 304.4238
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 07:58:53 GMT 2023
Edited
by admin
on Sat Dec 16 07:58:53 GMT 2023
Record UNII
HGQ7RD5GCV
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
9,11-Seco-11-hydroxyestradiol 3-methyl ether
Common Name English
(1S,2S,3S)-2-(2-Hydroxyethyl)-3-[(2R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylcyclopentan-1-ol
Systematic Name English
Cyclopentaneethanol, 2-hydroxy-1-methyl-5-(1,2,3,4-tetrahydro-6-methoxy-2-naphthalenyl)-, [1S-[1α,2β,5β(S*)]]-
Systematic Name English
Code System Code Type Description
PUBCHEM
66400
Created by admin on Sat Dec 16 07:58:53 GMT 2023 , Edited by admin on Sat Dec 16 07:58:53 GMT 2023
PRIMARY
EPA CompTox
DTXSID50968742
Created by admin on Sat Dec 16 07:58:53 GMT 2023 , Edited by admin on Sat Dec 16 07:58:53 GMT 2023
PRIMARY
CAS
53940-77-5
Created by admin on Sat Dec 16 07:58:53 GMT 2023 , Edited by admin on Sat Dec 16 07:58:53 GMT 2023
PRIMARY
FDA UNII
HGQ7RD5GCV
Created by admin on Sat Dec 16 07:58:53 GMT 2023 , Edited by admin on Sat Dec 16 07:58:53 GMT 2023
PRIMARY