3-HYDROXY-ESTRA-1,3,5(10)-TRIEN-16-ONE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C18H22O2
Molecular Weight	270.3661
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 3-HYDROXY-ESTRA-1,3,5(10)-TRIEN-16-ONE

Structure Search

SMILES

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

InChI

InChIKey=VUQQUDLAAJRNMK-ZJPYXAASSA-N

InChI=1S/C18H22O2/c1-18-7-6-15-14-5-3-12(19)8-11(14)2-4-16(15)17(18)9-13(20)10-18/h3,5,8,15-17,19H,2,4,6-7,9-10H2,1H3/t15-,16-,17+,18-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C18H22O2
Molecular Weight	270.3661
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

PubMed

Title	Date	PubMed
Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods.	2006 Nov	16497524

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:02:00 GMT 2023` Edited by `admin` on `Sat Dec 16 08:02:00 GMT 2023`
Record UNII	KRJ378X57L
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3-HYDROXY-ESTRA-1,3,5(10)-TRIEN-16-ONE

Systematic Name

English

16-ESTRONE

Common Name

English

C15215

Code

English

(8S,9S,13R,14S)-3-HYDROXY-13-METHYL-7,8,9,11,12,14,15,17-OCTAHYDRO-6H-CYCLOPENTA(A)PHENANTHREN-16-ONE

Systematic Name

English

J530.371K

Code

English

NSC-72825

Code

English

ESTRA-1,3,5(10)-TRIEN-16-ONE, 3-HYDROXY-

Systematic Name

English

3-HYDROXYESTRA-1,3,5(10)-TRIEN-16-ONE

Systematic Name

English

3-HYDROXYESTRA-1(10),2,4-TRIEN-16-ONE

Systematic Name

English

Code System Code Type Description

NSC

72825