(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid

C56H94FN5O18 — CID 91097915

About (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid

(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 91097915) has the molecular formula C56H94FN5O18 and a molecular weight of 1144.38 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid
• PubChem CID: 91097915
• Molecular Formula: C56H94FN5O18
• Molecular Weight: 1144.38 g/mol
• Exact Mass: 1143.66
• IUPAC Name: (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCNC(=O)CCC(=O)O)[C@H](C)[C@@H](O)[C@]1(C)O.NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C42H76N2O15.C14H18FN3O3/c1-13-28-42(11,53)35(49)24(5)32(44-17-16-43-29(45)14-15-30(46)47)22(3)19-40(9,52)37(59-39-33(48)21(2)18-23(4)55-39)25(6)34(26(7)38(51)57-28)58-31-20-41(10,54-12)36(50)27(8)56-31;15-12-7-10(18-9-11(8-16)21-14(18)19)1-2-13(12)17-3-5-20-6-4-17/h21-28,31-37,39,44,48-50,52-53H,13-20H2,1-12H3,(H,43,45)(H,46,47);1-2,7,11H,3-6,8-9,16H2/t21?,22-,23?,24+,25?,26-,27?,28-,31?,32+,33?,34+,35-,36?,37-,39?,40-,41?,42-;11-/m10/s1
• InChIKey: FIHBNWXVOYKLCE-GHYHAVSWSA-N
• XLogP: 2.81
• TPSA: 320.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.38
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid?

The IUPAC name of (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid (CID 91097915) is (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCNC(=O)CCC(=O)O)[C@H](C)[C@@H](O)[C@]1(C)O.NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.

What is the InChIKey of (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid?

The InChIKey is FIHBNWXVOYKLCE-GHYHAVSWSA-N. The full InChI is InChI=1S/C42H76N2O15.C14H18FN3O3/c1-13-28-42(11,53)35(49)24(5)32(44-17-16-43-29(45)14-15-30(46)47)22(3)19-40(9,52)37(59-39-33(48)21(2)18-23(4)55-39)25(6)34(26(7)38(51)57-28)58-31-20-41(10,54-12)36(50)27(8)56-31;15-12-7-10(18-9-11(8-16)21-14(18)19)1-2-13(12)17-3-5-20-6-4-17/h21-28,31-37,39,44,48-50,52-53H,13-20H2,1-12H3,(H,43,45)(H,46,47);1-2,7,11H,3-6,8-9,16H2/t21?,22-,23?,24+,25?,26-,27?,28-,31?,32+,33?,34+,35-,36?,37-,39?,40-,41?,42-;11-/m10/s1.

What are the key properties of (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid?

(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 1144.38 g/mol, XLogP of 2.81, 16 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;4-[2-[[(2R,3S,4R,5S,6S,7R,9R,10R,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 91097915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).