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Chemistry

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Also known as: 1350636-82-6, Bc-3781 acetate, Acetic acid;[(1s,2r,3s,4s,6r,7r,8r,14r)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1r,2r,4r)-4-amino-2-hydroxycyclohexyl]sulfanylacetate, Bc-3781.ac, Lefamulinacetate, Xenleta (tn)

Molecular Formula

C₃₀H₄₉NO₇S

Molecular Weight

567.8 g/mol

InChI Key

WSMXIQXWHPSVDE-ZPJPNJFZSA-N

1 2D Structure

Lefamulin Acetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetic acid;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanylacetate

2.1.2 InChI

InChI=1S/C28H45NO5S.C2H4O2/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28;1-2(3)4/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3;1H3,(H,3,4)/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+;/m1./s1

2.1.3 InChI Key

WSMXIQXWHPSVDE-ZPJPNJFZSA-N

2.1.4 Canonical SMILES

CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4CCC(CC4O)N)C.CC(=O)O

2.1.5 Isomeric 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)CS[C@@H]4CC[C@H](C[C@H]4O)N)C.CC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1350636-82-6

2. Bc-3781 Acetate

3. Acetic Acid;[(1s,2r,3s,4s,6r,7r,8r,14r)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1r,2r,4r)-4-amino-2-hydroxycyclohexyl]sulfanylacetate

4. Bc-3781.ac

5. Lefamulinacetate

6. Xenleta (tn)

7. Lefamulin Acetate (xenleta)

8. Chembl3545309

9. Dtxsid801027897

10. S3496

11. At18250

12. D11632

13. Q27279882

2.3 Create Date

2015-01-12

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₉NO₇S
Molecular Weight	567.8 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	567.32297408 g/mol
Monoisotopic Mass	567.32297408 g/mol
Topological Polar Surface Area	172 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	882
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Drug and Medication Information

4.1 Drug Indication

Xenleta is indicated for the treatment of community-acquired pneumonia (CAP) in adults when it is considered inappropriate to use antibacterial agents that are commonly recommended for the initial treatment of CAP or when these have failed.

Consideration should be given to official guidance on the appropriate use of antibacterial agents.

5 Pharmacology and Biochemistry

5.1 ATC Code

J01XX

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