[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

C46H69FN6O10 — CID 11480018

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 11480018) has the molecular formula C46H69FN6O10 and a molecular weight of 885.09 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[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,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 11480018
• Molecular Formula: C46H69FN6O10
• Molecular Weight: 885.09 g/mol
• Exact Mass: 884.51
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)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@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)N(C)[C@]12C
• InChI: InChI=1S/C46H69FN6O10/c1-14-35-46(9)38(53(43(58)51(46)12)21-16-15-20-52-25-33(49-26-52)32-18-17-19-48-24-32)29(4)36(55)27(2)23-44(7,59-13)40(30(5)39(56)45(8,47)42(57)62-35)63-41-37(61-31(6)54)34(50(10)11)22-28(3)60-41/h17-19,24-30,34-35,37-38,40-41H,14-16,20-23H2,1-13H3/t27-,28-,29+,30+,34+,35-,37-,38-,40-,41+,44-,45+,46-/m1/s1
• InChIKey: LTWZDSQVGVMZQC-CEJWUODSSA-N
• XLogP: 5.51
• TPSA: 171.93 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.09
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[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,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (CID 11480018) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[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,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[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,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@@](C)(F)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@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)N(C)[C@]12C.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is LTWZDSQVGVMZQC-CEJWUODSSA-N. The full InChI is InChI=1S/C46H69FN6O10/c1-14-35-46(9)38(53(43(58)51(46)12)21-16-15-20-52-25-33(49-26-52)32-18-17-19-48-24-32)29(4)36(55)27(2)23-44(7,59-13)40(30(5)39(56)45(8,47)42(57)62-35)63-41-37(61-31(6)54)34(50(10)11)22-28(3)60-41/h17-19,24-30,34-35,37-38,40-41H,14-16,20-23H2,1-13H3/t27-,28-,29+,30+,34+,35-,37-,38-,40-,41+,44-,45+,46-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 885.09 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,17-heptamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 11480018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).