Zegruvirimat

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C49H70N4O5S
Molecular Weight	827.169
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@]12[C@@H](CC[C@@]1(CC[C@]3(C)[C@]2([H])CC[C@]4([H])[C@@]5(C)CC=C(C6=CC[C@](COC7=C(C=CC=N7)C#N)(CC6)C(O)=O)C(C)(C)[C@]5([H])CC[C@@]34C)NCCN8CCS(=O)(=O)CC8)C(C)=C

InChI

InChIKey=PQBROJOHKLMPKM-ARSQLJQHSA-N

InChI=1S/C49H70N4O5S/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/h8-9,12,15,24,36,38-41,52H,1,10-11,13-14,16-23,25-30,32H2,2-7H3,(H,54,55)/t36-,38+,39-,40+,41+,45-,46+,47+,48+,49-/m0/s1

HIDE SMILES / InChI

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 `Sat Dec 16 16:07:28 GMT 2023` Edited by `admin` on `Sat Dec 16 16:07:28 GMT 2023`
Record UNII	4AN783M8MZ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Zegruvirimat

Official Name

English

(S)-1-(((3-Cyanopyridin-2-yl)oxy)methyl)-4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-((2-(1,1-dioxidothiomorpholino)ethyl)amino)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopent

Systematic Name

English

zegruvirimat [INN]

Common Name

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)-

Systematic Name

English

(1S)-1-{[(3-cyanopyridin-2-yl)oxy]methyl}-4-[17-{[2-(1,1-dioxo-1λ⁶-thiomorpholin-4-yl)ethyl]amino}-28-norlupa-2,20(29)-dien-3-yl]cyclohex-3-ene-1-carboxylic acid

Systematic Name

English

Code System Code Type Description

NCI_THESAURUS

C190317