Omadacycline tosylate

C₃₆H₄₈N₄O₁₀SCAS 1075240-43-5728.86 g/mol

Open in Covalent MOL file

Alcohol Alkene Amide Ketone Phenol Secondary amine Sulfonic acid Tertiary amine

Properties

Molecular formula: C₃₆H₄₈N₄O₁₀S
Molar mass: 728.86 g/mol
Exact mass: 728.3091 Da
logP: 2.41Crippen estimate
Polar surface area: 231.0 Å²
H-bond donors / acceptors: 7 / 12
Rotatable bonds: 7
Stereocentres: R, S, S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H361d Suspected of damaging the unborn child100% of notifiers

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

Precautionary statements

P203, P264, P270, P280, P301+P317, P318, P330, P405, P501

Identifiers

CAS number

1075240-43-5

SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C)CNCC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C

InChIKey

CSLDSXNLUZXVTF-XGLFQKEBSA-N

InChI

InChI=1S/C29H40N4O7.C7H8O3S/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34;1-6-2-4-7(5-3-6)11(8,9)10/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39);2-5H,1H3,(H,8,9,10)/t13-,16-,21-,29-;/m0./s1

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Names and synonyms

1 names

Omadacycline (tosylate)

Work with Omadacycline tosylate

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.

p-Toluenesulfonic acid monohydrate6192-52-5Hydrate p-Toluenesulfonic acid104-15-4Free acid Sodium p-toluenesulfonate657-84-1Salt Pyridinium p-toluenesulfonate24057-28-1Salt Collidinium P-toluenesulfonate59229-09-3Salt Ferric p-toluenesulfonate77214-82-5Salt Trump IR134127-48-3Salt O-Benzylglycine toluene-p-sulphonate1738-76-7Salt L-Alanine benzyl ester tosylate42854-62-6Salt Valine benzyl ester 4-toluenesulfonate16652-76-9Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate2491-17-0Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate4641-47-8Salt

Similar compounds

Sancycline hydrochloride6625-20-351 % similar Sarecycline hydrochloride1035979-44-250 % similar Tigecycline220620-09-738 % similar Minocycline10118-90-837 % similar Minocycline hydrochloride13614-98-736 % similar Sancycline808-26-431 % similar Oxytetracycline calcium7179-50-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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