[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

C37H53FN2O11 — CID 10283703

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 10283703) has the molecular formula C37H53FN2O11 and a molecular weight of 720.83 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 10283703
• Molecular Formula: C37H53FN2O11
• Molecular Weight: 720.83 g/mol
• Exact Mass: 720.36
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: C#CC#CCO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O
• InChI: InChI=1S/C37H53FN2O11/c1-13-15-16-17-46-35(8)19-20(3)27(42)22(5)29-37(10,51-34(45)39-29)26(14-2)49-33(44)36(9,38)30(43)23(6)31(35)50-32-28(48-24(7)41)25(40(11)12)18-21(4)47-32/h1,20-23,25-26,28-29,31-32H,14,17-19H2,2-12H3,(H,39,45)/t20-,21-,22+,23+,25+,26-,28-,29-,31-,32+,35+,36+,37-/m1/s1
• InChIKey: WNBROFJLSFTLGK-BZYSUOISSA-N
• XLogP: 3.15
• TPSA: 156.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.83
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (CID 10283703) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is C#CC#CCO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is WNBROFJLSFTLGK-BZYSUOISSA-N. The full InChI is InChI=1S/C37H53FN2O11/c1-13-15-16-17-46-35(8)19-20(3)27(42)22(5)29-37(10,51-34(45)39-29)26(14-2)49-33(44)36(9,38)30(43)23(6)31(35)50-32-28(48-24(7)41)25(40(11)12)18-21(4)47-32/h1,20-23,25-26,28-29,31-32H,14,17-19H2,2-12H3,(H,39,45)/t20-,21-,22+,23+,25+,26-,28-,29-,31-,32+,35+,36+,37-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 720.83 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 10283703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).