(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C46H73FIN7O13 — CID 89297569

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 89297569) has the molecular formula C46H73FIN7O13 and a molecular weight of 1078.03 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 89297569
• Molecular Formula: C46H73FIN7O13
• Molecular Weight: 1078.03 g/mol
• Exact Mass: 1077.43
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: C[C@H]1CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCOCc3cn(C[C@H]4CN(c5ccc(N6CCOCC6)c(F)c5)C(=O)O4)nn3)[C@H]2O)[C@](C)(O)C1
• InChI: InChI=1S/C46H73FIN7O13/c1-26-20-45(6,61)40(28(3)37(56)29(4)41(59)68-43(48)46(7,62)39(58)30(5)52(9)21-26)67-42-38(57)36(18-27(2)65-42)51(8)12-15-64-25-31-22-54(50-49-31)23-33-24-55(44(60)66-33)32-10-11-35(34(47)19-32)53-13-16-63-17-14-53/h10-11,19,22,26-30,33,36-40,42-43,56-58,61-62H,12-18,20-21,23-25H2,1-9H3/t26-,27-,28+,29-,30-,33+,36+,37+,38-,39-,40-,42+,43+,45-,46+/m1/s1
• InChIKey: FLHNGZQNSBOKPJ-ZOYIABTISA-N
• XLogP: 2.14
• TPSA: 234.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.03
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 89297569) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is C[C@H]1CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCOCc3cn(C[C@H]4CN(c5ccc(N6CCOCC6)c(F)c5)C(=O)O4)nn3)[C@H]2O)[C@](C)(O)C1.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is FLHNGZQNSBOKPJ-ZOYIABTISA-N. The full InChI is InChI=1S/C46H73FIN7O13/c1-26-20-45(6,61)40(28(3)37(56)29(4)41(59)68-43(48)46(7,62)39(58)30(5)52(9)21-26)67-42-38(57)36(18-27(2)65-42)51(8)12-15-64-25-31-22-54(50-49-31)23-33-24-55(44(60)66-33)32-10-11-35(34(47)19-32)53-13-16-63-17-14-53/h10-11,19,22,26-30,33,36-40,42-43,56-58,61-62H,12-18,20-21,23-25H2,1-9H3/t26-,27-,28+,29-,30-,33+,36+,37+,38-,39-,40-,42+,43+,45-,46+/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1078.03 g/mol, XLogP of 2.14, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxy]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10,13-tetrahydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 89297569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).