Valnemulin

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Systematic / IUPAC Name: (1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[2-methyl-1-(D-valylamino)-2-propanyl]sulfanyl}acetate

ID: Reference4905

Other Names: Acetic acid, 2-[(2-{[(2R)-2-amino-3-methyl-1-oxobutyl]amino}-1,1-dimethylethyl)thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester

Formula: C31H52N2O5S

Class: Therapeutics/Prescription Drugs

Spectral Data

Valnemulin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 216
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 8/1/2016 11:35:23 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C31H52N2O5S/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)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1
InChI Key LLYYNOVSVPBRGV-MVNKZKPCSA-N
Canonical SMILES CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C
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Other Names Acetic acid, 2-[(2-{[(2R)-2-amino-3-methyl-1-oxobutyl]amino}-1,1-dimethylethyl)thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester

In Other Databases

ChEMBL CHEMBL1688852
ChemSpider 8026591
KEGG C12066
ChemIDPlus 101312929
PubChem 9850878
Wikipedia Valnemulin