(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C43H66FN5O10 — CID 16725659

About (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 16725659) has the molecular formula C43H66FN5O10 and a molecular weight of 832.02 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 16725659
• Molecular Formula: C43H66FN5O10
• Molecular Weight: 832.02 g/mol
• Exact Mass: 831.48
• IUPAC Name: (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@]2(C)O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4cnccc43)C(=O)O[C@]12C
• InChI: InChI=1S/C43H66FN5O10/c1-13-32-42(9)34(49(39(54)59-42)20-16-15-19-48-24-46-29-23-45-18-17-30(29)48)27(5)33(50)25(3)22-40(7,55-12)37(28(6)35(51)41(8,44)38(53)56-32)58-43(10)36(52)31(47(11)14-2)21-26(4)57-43/h17-18,23-28,31-32,34,36-37,52H,13-16,19-22H2,1-12H3/t25-,26-,27+,28+,31+,32-,34-,36-,37-,40-,41+,42-,43+/m1/s1
• InChIKey: JDZQVLIMLMZFBC-SJFMZGOUSA-N
• XLogP: 5.29
• TPSA: 171.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.02
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
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 (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 16725659) is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@]2(C)O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4cnccc43)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is JDZQVLIMLMZFBC-SJFMZGOUSA-N. The full InChI is InChI=1S/C43H66FN5O10/c1-13-32-42(9)34(49(39(54)59-42)20-16-15-19-48-24-46-29-23-45-18-17-30(29)48)27(5)33(50)25(3)22-40(7,55-12)37(28(6)35(51)41(8,44)38(53)56-32)58-43(10)36(52)31(47(11)14-2)21-26(4)57-43/h17-18,23-28,31-32,34,36-37,52H,13-16,19-22H2,1-12H3/t25-,26-,27+,28+,31+,32-,34-,36-,37-,40-,41+,42-,43+/m1/s1.

What are the key properties of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 832.02 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 16725659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).