Hydroxy darunavir

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H37N3O8S
Molecular Weight	563.663
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)(O)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)C4=CC=C(N)C=C4

InChI

InChIKey=XGXCRIIMIUNTCF-ARXROMJUSA-N

InChI=1S/C27H37N3O8S/c1-27(2,33)17-30(39(34,35)20-10-8-19(28)9-11-20)15-23(31)22(14-18-6-4-3-5-7-18)29-26(32)38-24-16-37-25-21(24)12-13-36-25/h3-11,21-25,31,33H,12-17,28H2,1-2H3,(H,29,32)/t21-,22-,23+,24-,25+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C27H37N3O8S
Molecular Weight	563.663
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 `Wed Apr 02 00:15:34 GMT 2025` Edited by `admin` on `Wed Apr 02 00:15:34 GMT 2025`
Record UNII	US8D8UZX05
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Hydroxy darunavir

Common Name

English

R426857

Preferred Name

English

Carbamic acid, N-[3-[[(4-aminophenyl)sulfonyl](2-hydroxy-2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, hexahydrofuro[2,3-b]furan-3-yl ester

Systematic Name

English

CARBAMIC ACID, N-((1S,2R)-3-(((4-AMINOPHENYL)SULFONYL)(2-HYDROXY-2-METHYLPROPYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-, (3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ESTER

Systematic Name

English

DARUNAVIR METABOLITE M23

Common Name

English

Hexahydrofuro[2,3-b]furan-3-yl N-[3-[[(4-aminophenyl)sulfonyl](2-hydroxy-2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamate

Systematic Name

English

R-426857

Code

English

Code System Code Type Description

EPA CompTox

DTXSID20857750