Tilmicosin phosphate

C₄₆H₈₃N₂O₁₇PCAS 137330-13-3967.14 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ester Ether Ketone Lactone Phosphate Tertiary amine

Properties

Molecular formula: C₄₆H₈₃N₂O₁₇P
Molar mass: 967.14 g/mol
Exact mass: 966.5429 Da
logP: 2.41Crippen estimate
Polar surface area: 263.9 Å²
H-bond donors / acceptors: 7 / 16
Rotatable bonds: 12
Stereocentres: R, R, R, R, S, S, R, R, R, S, S, R, R, S, R, R, R, R, Rin SMILES atom order
Double bonds: E, EE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed97.7% of notifiers
H319 Causes serious eye irritation98.9% of notifiers
H361 Suspected of damaging fertility or the unborn child90.9% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure95.5% of notifiers
H400 Very toxic to aquatic life90.9% of notifiers
H410 Very toxic to aquatic life with long lasting effects95.5% of notifiers

Aggregated from 88 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P318, P319, P330, P337+P317, P391, P405, P501

Identifiers

CAS number

137330-13-3

SMILES

CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CCN3C[C@@H](C[C@@H](C3)C)C)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC.OP(=O)(O)O

InChIKey

NESIVXZOSKKUDP-ARVJLQODSA-N

InChI

InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/b15-14+,25-19+;/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1

Weigh it out

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Work with Tilmicosin phosphate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tilmicosin108050-54-0Free base

Similar compounds

Tildipirosin328898-40-472 % similar Tylosin phosphate1405-53-469 % similar Tylosin1401-69-064 % similar Tylosin tartrate74610-55-260 % similar Leucomycin1392-21-830 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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