Tylosin

C₄₆H₇₇NO₁₇CAS 1401-69-0916.11 g/mol

Open in Covalent MOL file

Acetal Alcohol Aldehyde Alkene Ester Ether Ketone Lactone Tertiary amine

Properties

Molecular formula: C₄₆H₇₇NO₁₇
Molar mass: 916.11 g/mol
Exact mass: 915.5192 Da
Melting point: 128–132 °C
pKa: 7.73
Water solubility: 5 g/L (25 °C)
logP: 1.83Crippen estimate
Polar surface area: 238.7 Å²
H-bond donors / acceptors: 5 / 18
Rotatable bonds: 13
Stereocentres: R, R, S, S, R, R, S, S, R, S, S, R, R, R, R, R, R, R, R, R, Rin SMILES atom order
Double bonds: E, EE/Z, in SMILES order

Hazards

Danger

H317 May cause an allergic skin reaction98.7% of notifiers
H319 Causes serious eye irritation44% of notifiers
H330 Fatal if inhaled37.3% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled61.3% of notifiers
H351 Suspected of causing cancer37.3% of notifiers
H361d Suspected of damaging the unborn child37.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure37.3% of notifiers
H400 Very toxic to aquatic life89.3% of notifiers
H410 Very toxic to aquatic life with long lasting effects41.3% of notifiers

Aggregated from 75 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P233, P260, P261, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P320, P321, P333+P317, P337+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, P501

Identifiers

CAS number

1401-69-0

SMILES

CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC

InChIKey

WBPYTXDJUQJLPQ-VMXQISHHSA-N

InChI

InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

Oxacyclohexadecane, tylosin deriv.
Tylosin A
Tylosine
Tylocine
[4R-(4R*,5S*,6S*,7R*,9R*,11E,13E,15R*,16R*)]-15-[[(6-Deoxy-2,3-di-O-methyl-β-D-allopyranosyl)oxy]methyl]-6-[[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-3-(dimethylamino)-β-D-glucopyranosyl]oxy]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxooxacyclohexadeca-11,13-diene-7-acetaldehyde
Oxacyclohexadeca-11,13-diene-7-acetaldehyde, 15-[[(6-deoxy-2,3-di-O-methyl-β-D-allopyranosyl)oxy]methyl]-6-[[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-3-(dimethylamino)-β-D-glucopyranosyl]oxy]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-, [4R-(4R*,5S*,6S*,7R*,9R*,11E,13E,15R*,16R*)]-
Fradizine
Vubityl 200

Work with Tylosin

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.

Tylosin phosphate1405-53-4Salt Tylosin tartrate74610-55-2Salt

Similar compounds

Tilmicosin108050-54-068 % similar Tilmicosin phosphate137330-13-364 % similar Tildipirosin328898-40-456 % similar Leucomycin1392-21-855 % similar Midecamycin A135457-80-848 % similar Spiramycin II24916-51-648 % similar Spiramycin adipate68880-55-747 % similar Leucomycin tartrate37280-56-146 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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