Valnemulin hydrochloride

C₃₁H₅₃ClN₂O₅SCAS 133868-46-9601.28 g/mol

Open in Covalent MOL file

Alcohol Alkene Amide Ester Ketone Primary amine Sulfide

Properties

Molecular formula: C₃₁H₅₃ClN₂O₅S
Molar mass: 601.28 g/mol
Exact mass: 600.3364 Da
logP: 4.93Crippen estimate
Polar surface area: 118.7 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 9
Stereocentres: R, S, R, R, R, S, S, R, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure16.7% of notifiers
H400 Very toxic to aquatic life66.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects66.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P391, P403+P233, P405, P501

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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