5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide

C44H61FN4O12 — CID 10306365

About 5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide

5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide (PubChem CID 10306365) has the molecular formula C44H61FN4O12 and a molecular weight of 856.99 g/mol. Its IUPAC name is 5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide
• PubChem CID: 10306365
• Molecular Formula: C44H61FN4O12
• Molecular Weight: 856.99 g/mol
• Exact Mass: 856.43
• IUPAC Name: 5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide
• SMILES: CCC[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]2O)[C@](C)(OC/C=C/c2ccc(C(=O)Nc3ccccn3)o2)C[C@@H](C)C(=O)[C@H](C)[C@@H]2NC(=O)O[C@]12C
• InChI: InChI=1S/C44H61FN4O12/c1-11-15-31-44(8)35(48-41(55)61-44)26(4)33(50)24(2)23-42(6,56-21-14-16-28-18-19-30(58-28)38(53)47-32-17-12-13-20-46-32)37(27(5)36(52)43(7,45)40(54)59-31)60-39-34(51)29(49(9)10)22-25(3)57-39/h12-14,16-20,24-27,29,31,34-35,37,39,51H,11,15,21-23H2,1-10H3,(H,48,55)(H,46,47,53)/b16-14+/t24-,25-,26+,27+,29+,31-,34-,35+,37-,39+,42-,43+,44-/m1/s1
• InChIKey: DSVDEBIOLKJICC-MANDPZBGSA-N
• XLogP: 5.28
• TPSA: 205.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.99
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide?

The IUPAC name of 5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide (CID 10306365) is 5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide.

What is the SMILES notation for 5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide?

The canonical SMILES for 5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide is CCC[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]2O)[C@](C)(OC/C=C/c2ccc(C(=O)Nc3ccccn3)o2)C[C@@H](C)C(=O)[C@H](C)[C@@H]2NC(=O)O[C@]12C.

What is the InChIKey of 5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide?

The InChIKey is DSVDEBIOLKJICC-MANDPZBGSA-N. The full InChI is InChI=1S/C44H61FN4O12/c1-11-15-31-44(8)35(48-41(55)61-44)26(4)33(50)24(2)23-42(6,56-21-14-16-28-18-19-30(58-28)38(53)47-32-17-12-13-20-46-32)37(27(5)36(52)43(7,45)40(54)59-31)60-39-34(51)29(49(9)10)22-25(3)57-39/h12-14,16-20,24-27,29,31,34-35,37,39,51H,11,15,21-23H2,1-10H3,(H,48,55)(H,46,47,53)/b16-14+/t24-,25-,26+,27+,29+,31-,34-,35+,37-,39+,42-,43+,44-/m1/s1.

What are the key properties of 5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide?

5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide has a molecular weight of 856.99 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-3-[[(1S,2R,5S,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-enyl]-N-pyridin-2-ylfuran-2-carboxamide is sourced from PubChem (CID 10306365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).