17.ALPHA.-(2-METHYLALLYL)-4-ESTRENE-3,17.BETA.-DIOL-3-ACETATE DIHYDRATE

Details

Stereochemistry	EPIMERIC
Molecular Formula	C24H36O3.2H2O
Molecular Weight	408.5714
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 7
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 17.ALPHA.-(2-METHYLALLYL)-4-ESTRENE-3,17.BETA.-DIOL-3-ACETATE DIHYDRATE

Structure Search

SMILES

O.O.CC(=C)C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(CC[C@@H]4[C@H]3CC[C@]12C)OC(C)=O

InChI

InChIKey=YOAHGFDTRNQDMO-PMSWQUNUSA-N

InChI=1S/C24H36O3.2H2O/c1-15(2)14-24(26)12-10-22-21-7-5-17-13-18(27-16(3)25)6-8-19(17)20(21)9-11-23(22,24)4;;/h13,18-22,26H,1,5-12,14H2,2-4H3;2*1H2/t18?,19-,20+,21+,22-,23-,24+;;/m0../s1

HIDE SMILES / InChI

Molecular Formula	C24H36O3
Molecular Weight	372.5408
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	6 / 7
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 17:57:15 GMT 2025` Edited by `admin` on `Mon Mar 31 17:57:15 GMT 2025`
Record UNII	4KRP527MUY
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ESTR-4-ENE-3,17-DIOL, 17-(2-METHYL-2-PROPENYL)-, 3-ACETATE, DIHYDRATE, (17.BETA.)-

Preferred Name

English

17.ALPHA.-(2-METHYLALLYL)-4-ESTRENE-3,17.BETA.-DIOL-3-ACETATE DIHYDRATE

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID90274591

Created by admin on Mon Mar 31 17:57:15 GMT 2025 , Edited by admin on Mon Mar 31 17:57:15 GMT 2025

PRIMARY

PUBCHEM

137321721

Created by admin on Mon Mar 31 17:57:15 GMT 2025 , Edited by admin on Mon Mar 31 17:57:15 GMT 2025

PRIMARY

CAS

23257-27-4

Created by admin on Mon Mar 31 17:57:15 GMT 2025 , Edited by admin on Mon Mar 31 17:57:15 GMT 2025

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FDA UNII

4KRP527MUY

Created by admin on Mon Mar 31 17:57:15 GMT 2025 , Edited by admin on Mon Mar 31 17:57:15 GMT 2025

PRIMARY

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17.ALPHA.-(2-METHYLALLYL)-4-ESTRENE-3,17.BETA.-DIOL-3-ACETATE

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