Zegruvirimat Tosylate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C49H70N4O5S.C7H8O3S
Molecular Weight	999.371
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.CC(=C)[C@@H]2CC[C@@]3(CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC=C(C7=CC[C@](COC8=C(C=CC=N8)C#N)(CC7)C(O)=O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]23)NCCN9CCS(=O)(=O)CC9

InChI

InChIKey=SEHZJXUCYMLELM-JREOKXOLSA-N

InChI=1S/C49H70N4O5S.C7H8O3S/c1-33(2)36-14-21-49(52-25-26-53-27-29-59(56,57)30-28-53)23-22-46(6)38(41(36)49)10-11-40-45(5)17-15-37(44(3,4)39(45)16-18-47(40,46)7)34-12-19-48(20-13-34,43(54)55)32-58-42-35(31-50)9-8-24-51-42;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,12,15,24,36,38-41,52H,1,10-11,13-14,16-23,25-30,32H2,2-7H3,(H,54,55);2-5H,1H3,(H,8,9,10)/t36-,38+,39-,40+,41+,45-,46+,47+,48+,49-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C7H8O3S
Molecular Weight	172.202
Charge	0
Count

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

Molecular Formula	C49H70N4O5S
Molecular Weight	827.169
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 08:02:59 GMT 2025` Edited by `admin` on `Wed Apr 02 08:02:59 GMT 2025`
Record UNII	SKA1L8V1CO
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(1S)-1-{[(3-Cyano-2-pyridinyl)oxy]methyl]-4-(17-{[2-(1,1-dioxido-4-thiomorpholinyl)ethyl}amino)-28-norlupa-2,20(29)-dien-3-yl}-3-cyclohexene-1-carboxylic acid 4-methylbenzenesulfonate

Preferred Name

English

Zegruvirimat Tosylate

Official Name

English

GSK3739937 TOSYLATE

Code

English

VH3739937 tosylate

Code

English

GSK-3739937 TOSYLATE

Code

English

GSK-3739937G

Code

English

VH-3739937 tosylate

Code

English

3-Cyclohexene-1-carboxylic acid, 1-[[(3-cyano-2-pyridinyl)oxy]methyl]-4-[17-[[2-(1,1-dioxido-4-thiomorpholinyl)ethyl]amino]-28-norlupa-2,20(29)-dien-3-yl]-, (1S)-, 4-methylbenzenesulfonate (1:1)

Systematic Name

English

ZEGRUVIRIMAT TOSYLATE [USAN]

Common Name

English

Code System Code Type Description

USAN

MN-106