Estradiol 3-saccharinylmethyl ether

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C26H29NO5S
Molecular Weight	467.577
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Estradiol 3-saccharinylmethyl ether

Structure Search

SMILES

[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]3([H])C4=CC=C(OCN5C(=O)C6=CC=CC=C6S5(=O)=O)C=C4CC[C@@]23[H]

InChI

InChIKey=QNUCLUWOICXPIY-QETBJLDASA-N

InChI=1S/C26H29NO5S/c1-26-13-12-19-18-9-7-17(14-16(18)6-8-20(19)22(26)10-11-24(26)28)32-15-27-25(29)21-4-2-3-5-23(21)33(27,30)31/h2-5,7,9,14,19-20,22,24,28H,6,8,10-13,15H2,1H3/t19-,20-,22+,24+,26+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C26H29NO5S
Molecular Weight	467.577
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 17:07:50 UTC 2023` Edited by `admin` on `Sat Dec 16 17:07:50 UTC 2023`
Record UNII	AEF2Q624EL
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Estradiol 3-saccharinylmethyl ether

Common Name

English

1,2-Benzisothiazol-3(2H)-one, 2-((((17beta)-17-hydroxyestra-1,3,5(10)-trien-3-yl)oxy)methyl)-, 1,1-dioxide

Common Name

English

2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]-1,1-dioxo-1,2-benzothiazol-3-one

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID40935645