[(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C44H64N6O13S — CID 11343551

About [(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 11343551) has the molecular formula C44H64N6O13S and a molecular weight of 917.09 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• PubChem CID: 11343551
• Molecular Formula: C44H64N6O13S
• Molecular Weight: 917.09 g/mol
• Exact Mass: 916.43
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@]2(C)C[C@@H](C)/C(=N\[N+](=O)[O-])[C@H](C)[C@H](OC/C(=N\OCc3ccc(-c4cccc(N)n4)s3)CO2)[C@]1(C)O
• InChI: InChI=1S/C44H64N6O13S/c1-12-34-44(9,54)40-25(4)36(47-50(55)56)23(2)19-43(8,58-21-29(20-57-40)48-59-22-30-16-17-33(64-30)31-14-13-15-35(45)46-31)39(26(5)37(52)27(6)41(53)62-34)63-42-38(61-28(7)51)32(49(10)11)18-24(3)60-42/h13-17,23-27,32,34,38-40,42,54H,12,18-22H2,1-11H3,(H2,45,46)/b47-36+,48-29+/t23-,24-,25+,26+,27-,32+,34-,38-,39-,40+,42+,43-,44-/m1/s1
• InChIKey: GAECWSFIQRRXOW-XNYSCFCESA-N
• XLogP: 5.04
• TPSA: 246.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.09
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 11343551) is [(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@]2(C)C[C@@H](C)/C(=N\[N+](=O)[O-])[C@H](C)[C@H](OC/C(=N\OCc3ccc(-c4cccc(N)n4)s3)CO2)[C@]1(C)O.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The InChIKey is GAECWSFIQRRXOW-XNYSCFCESA-N. The full InChI is InChI=1S/C44H64N6O13S/c1-12-34-44(9,54)40-25(4)36(47-50(55)56)23(2)19-43(8,58-21-29(20-57-40)48-59-22-30-16-17-33(64-30)31-14-13-15-35(45)46-31)39(26(5)37(52)27(6)41(53)62-34)63-42-38(61-28(7)51)32(49(10)11)18-24(3)60-42/h13-17,23-27,32,34,38-40,42,54H,12,18-22H2,1-11H3,(H2,45,46)/b47-36+,48-29+/t23-,24-,25+,26+,27-,32+,34-,38-,39-,40+,42+,43-,44-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 917.09 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(1S,2R,3R,6R,8R,9R,10R,13E,16S,17E,18R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 11343551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).