chempirical

Valnemulin hydrochloride

C31H53ClN2O5SCAS 133868-46-9601.28 g/mol

Open in Covalent MOL file
OOHOOSNHONH2HCl
AlcoholAlkeneAmideEsterKetonePrimary amineSulfide

Properties

Molecular formula
C31H53ClN2O5S
Molar mass
601.28 g/mol
Exact mass
600.3364 Da
logP
4.93Crippen estimate
Polar surface area
118.7 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
9
Stereocentres
R, S, R, R, R, S, S, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
133868-46-9
SMILES
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)[C@@H](C(C)C)N)C.Cl
InChIKey
MFBPRQKHDIVLOJ-AFFLPQGKSA-N
InChI
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

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Work with Valnemulin hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tiamulin55297-95-563 % similar Pleuromutilin125-65-563 % similar Retapamulin224452-66-859 % similar Tiamulin fumarate55297-96-659 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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