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

C74H119FN4O22 — CID 160734187

About [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 160734187) has the molecular formula C74H119FN4O22 and a molecular weight of 1435.77 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• PubChem CID: 160734187
• Molecular Formula: C74H119FN4O22
• Molecular Weight: 1435.77 g/mol
• Exact Mass: 1434.83
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• SMILES: C=C1CO[C@@H]2[C@@H](C)/C(=N/C(C)=O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.C=C1CO[C@@H]2[C@@H](C)/C(=N/C(C)=O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C37H59FN2O11.C37H60N2O11/c1-14-27-37(11,45)32-22(5)28(39-24(7)41)20(3)16-35(9,47-18-19(2)17-46-32)31(23(6)30(43)36(10,38)34(44)50-27)51-33-29(49-25(8)42)26(40(12)13)15-21(4)48-33;1-14-28-37(11,44)33-22(5)29(38-25(8)40)20(3)16-36(10,46-18-19(2)17-45-33)32(23(6)30(42)24(7)34(43)49-28)50-35-31(48-26(9)41)27(39(12)13)15-21(4)47-35/h20-23,26-27,29,31-33,45H,2,14-18H2,1,3-13H3;20-24,27-28,31-33,35,44H,2,14-18H2,1,3-13H3/b39-28+;38-29+/t20-,21-,22+,23+,26+,27-,29-,31-,32-,33+,35-,36+,37-;20-,21-,22+,23+,24-,27+,28-,31-,32-,33-,35+,36-,37-/m11/s1
• InChIKey: RUSQOWQHUKQLFB-PELNAXDDSA-N
• XLogP: 7.44
• TPSA: 318.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.77
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 160734187) is [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is C=C1CO[C@@H]2[C@@H](C)/C(=N/C(C)=O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.C=C1CO[C@@H]2[C@@H](C)/C(=N/C(C)=O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)O.

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

The InChIKey is RUSQOWQHUKQLFB-PELNAXDDSA-N. The full InChI is InChI=1S/C37H59FN2O11.C37H60N2O11/c1-14-27-37(11,45)32-22(5)28(39-24(7)41)20(3)16-35(9,47-18-19(2)17-46-32)31(23(6)30(43)36(10,38)34(44)50-27)51-33-29(49-25(8)42)26(40(12)13)15-21(4)48-33;1-14-28-37(11,44)33-22(5)29(38-25(8)40)20(3)16-36(10,46-18-19(2)17-45-33)32(23(6)30(42)24(7)34(43)49-28)50-35-31(48-26(9)41)27(39(12)13)15-21(4)47-35/h20-23,26-27,29,31-33,45H,2,14-18H2,1,3-13H3;20-24,27-28,31-33,35,44H,2,14-18H2,1,3-13H3/b39-28+;38-29+/t20-,21-,22+,23+,26+,27-,29-,31-,32-,33+,35-,36+,37-;20-,21-,22+,23+,24-,27+,28-,31-,32-,33-,35+,36-,37-/m11/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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 1435.77 g/mol, XLogP of 7.44, 10 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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-[[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-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 160734187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).