3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid

C47H69FN6O11S — CID 143780862

About 3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid

3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid (PubChem CID 143780862) has the molecular formula C47H69FN6O11S and a molecular weight of 945.16 g/mol. Its IUPAC name is 3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid
• PubChem CID: 143780862
• Molecular Formula: C47H69FN6O11S
• Molecular Weight: 945.16 g/mol
• Exact Mass: 944.47
• IUPAC Name: 3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid
• SMILES: CCC(=O)/N=C1\[C@H](C)C[C@@]2(C)OC/C(=N/OCc3ccc(-c4nc(N)cs4)cn3)CC[C@H]([C@H]1C)[C@](C)(O)[C@@H](CC)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]2O[C@H]1C[C@@H](N(C)CCC(=O)O)C[C@@H](C)O1
• InChI: InChI=1S/C47H69FN6O11S/c1-11-35-47(9,60)34-16-15-32(53-62-24-31-14-13-30(22-50-31)43-51-36(49)25-66-43)23-61-45(7,21-26(3)40(28(34)5)52-37(55)12-2)42(29(6)41(58)46(8,48)44(59)64-35)65-39-20-33(19-27(4)63-39)54(10)18-17-38(56)57/h13-14,22,25-29,33-35,39,42,60H,11-12,15-21,23-24,49H2,1-10H3,(H,56,57)/b52-40+,53-32+/t26-,27-,28-,29+,33+,34-,35-,39+,42-,45-,46+,47+/m1/s1
• InChIKey: CABOODNEGXULFO-VIWPSMDGSA-N
• XLogP: 6.59
• TPSA: 234.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.16
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid?

The IUPAC name of 3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid (CID 143780862) is 3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid.

What is the SMILES notation for 3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid?

The canonical SMILES for 3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid is CCC(=O)/N=C1\[C@H](C)C[C@@]2(C)OC/C(=N/OCc3ccc(-c4nc(N)cs4)cn3)CC[C@H]([C@H]1C)[C@](C)(O)[C@@H](CC)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]2O[C@H]1C[C@@H](N(C)CCC(=O)O)C[C@@H](C)O1.

What is the InChIKey of 3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid?

The InChIKey is CABOODNEGXULFO-VIWPSMDGSA-N. The full InChI is InChI=1S/C47H69FN6O11S/c1-11-35-47(9,60)34-16-15-32(53-62-24-31-14-13-30(22-50-31)43-51-36(49)25-66-43)23-61-45(7,21-26(3)40(28(34)5)52-37(55)12-2)42(29(6)41(58)46(8,48)44(59)64-35)65-39-20-33(19-27(4)63-39)54(10)18-17-38(56)57/h13-14,22,25-29,33-35,39,42,60H,11-12,15-21,23-24,49H2,1-10H3,(H,56,57)/b52-40+,53-32+/t26-,27-,28-,29+,33+,34-,35-,39+,42-,45-,46+,47+/m1/s1.

What are the key properties of 3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid?

3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid has a molecular weight of 945.16 g/mol, XLogP of 6.59, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,4S,6R)-2-[[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-4-yl]-methylamino]propanoic acid is sourced from PubChem (CID 143780862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).