VALNEMULIN HYDROCHLORIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H52N2O5S.ClH
Molecular Weight	601.281
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

Cl.[H][C@@]12C(=O)CC[C@]13CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C

InChI

InChIKey=MFBPRQKHDIVLOJ-AFFLPQGKSA-N

InChI=1S/C31H52N2O5S.ClH/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31;/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37);1H/t19-,20+,22-,24-,25+,26+,29-,30+,31+;/m1./s1

HIDE SMILES / InChI

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

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

Molecular Formula	C31H52N2O5S
Molecular Weight	564.82
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	9 / 9
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:49:10 UTC 2023` Edited by `admin` on `Fri Dec 15 16:49:10 UTC 2023`
Record UNII	W1GDP58BNQ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

VALNEMULIN HYDROCHLORIDE

Common Name

English

VALNEMULIN HYDROCHLORIDE [MI]

Common Name

English

((2-((R)-2-AMINO-3-METHYLBUTYRAMIDO)-1,1-DIMETHYLETHYL)THIO)ACETIC ACID, 8-ESTER WITH (3AS,4R,5S,6S,8R,9R,9AR,10R)-OCTAHYDRO-5,8- DIHYDROXY-4,6,9,10-TETRAMETHYL-6-VINYL-3A,9-PROPANO-3AH- CYCLOPENTACYCLOOCTEN-1(4H)-ONE HYDROCHLORIDE

Common Name

English

ECONOR

Brand Name

English

Classification Tree Code System Code

NCI_THESAURUS

C258