3-DEOXYESTRONE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C18H22O
Molecular Weight	254.3667
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

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

InChI

InChIKey=LGHBWDKMGOIZKH-CBZIJGRNSA-N

InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C18H22O
Molecular Weight	254.3667
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
Human sex hormone-binding globulin binding affinities of 125 structurally diverse chemicals and comparison with their binding to androgen receptor, estrogen receptor, and α-fetoprotein.	2015 Feb	25349334

Patents

Substance Class	Chemical Created by `admin` on `Sat Dec 16 01:43:09 GMT 2023` Edited by `admin` on `Sat Dec 16 01:43:09 GMT 2023`
Record UNII	M8WJ87C2AC
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3-DEOXYESTRONE

Common Name

English

DEOXYESTRONE

Common Name

English

ESTRATRIEN-17-ONE

Systematic Name

English

ESTRONE, 3-DEOXY-

Common Name

English

NSC-22195

Code

English

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

Common Name

English

ADOPRON

Brand Name

English

DESOXYESTRONE

Common Name

English

ESTRA-1,3,5(10)-TRIEN-17-ONE

Systematic Name

English

AGRESTIN

Brand Name

English

Code System Code Type Description

NSC

22195