[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate

C49H67FN6O10 — CID 59657286

About [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate

[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate (PubChem CID 59657286) has the molecular formula C49H67FN6O10 and a molecular weight of 919.10 g/mol. Its IUPAC name is [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate
• PubChem CID: 59657286
• Molecular Formula: C49H67FN6O10
• Molecular Weight: 919.10 g/mol
• Exact Mass: 918.49
• IUPAC Name: [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1CC(=O)N2NCCCn1cnc(-c2cccnc2)c1
• InChI: InChI=1S/C49H67FN6O10/c1-11-38-35-24-39(57)56(53-21-16-22-55-27-36(52-28-55)34-19-15-20-51-26-34)40(35)31(4)41(58)29(2)25-48(6,62-10)44(32(5)43(59)49(7,50)47(61)64-38)66-46-42(37(54(8)9)23-30(3)63-46)65-45(60)33-17-13-12-14-18-33/h12-15,17-20,26-32,35,37-38,40,42,44,46,53H,11,16,21-25H2,1-10H3/t29-,30-,31-,32+,35?,37+,38-,40-,42-,44-,46?,48+,49+/m1/s1
• InChIKey: OUGLWRXQRYCYBL-GQMYXCCNSA-N
• XLogP: 5.64
• TPSA: 180.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.10
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate (CID 59657286) is [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1CC(=O)N2NCCCn1cnc(-c2cccnc2)c1.

What is the InChIKey of [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate?

The InChIKey is OUGLWRXQRYCYBL-GQMYXCCNSA-N. The full InChI is InChI=1S/C49H67FN6O10/c1-11-38-35-24-39(57)56(53-21-16-22-55-27-36(52-28-55)34-19-15-20-51-26-34)40(35)31(4)41(58)29(2)25-48(6,62-10)44(32(5)43(59)49(7,50)47(61)64-38)66-46-42(37(54(8)9)23-30(3)63-46)65-45(60)33-17-13-12-14-18-33/h12-15,17-20,26-32,35,37-38,40,42,44,46,53H,11,16,21-25H2,1-10H3/t29-,30-,31-,32+,35?,37+,38-,40-,42-,44-,46?,48+,49+/m1/s1.

What are the key properties of [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate?

[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate has a molecular weight of 919.10 g/mol, XLogP of 5.64, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5S,7R,8R,9S,11R,13R,14S)-2-ethyl-5-fluoro-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3-oxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 59657286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).