3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide

C60H93FN4O16 — CID 25166369

About 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide

3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide (PubChem CID 25166369) has the molecular formula C60H93FN4O16 and a molecular weight of 1145.41 g/mol. Its IUPAC name is 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide
• PubChem CID: 25166369
• Molecular Formula: C60H93FN4O16
• Molecular Weight: 1145.41 g/mol
• Exact Mass: 1144.66
• IUPAC Name: 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCC(=O)N[C@H](CF)[C@H](OC)c3ccc(-c4ccc(C)nc4)cc3)[C@H]2O)C(C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCOC)C(=O)OC21C
• InChI: InChI=1S/C60H93FN4O16/c1-17-45-60(11)52(65(26-27-72-13)57(71)81-60)36(5)48(67)33(2)29-59(10,75-16)54(37(6)50(38(7)55(70)78-45)79-47-30-58(9,74-15)53(69)39(8)77-47)80-56-49(68)44(28-35(4)76-56)64(12)25-24-46(66)63-43(31-61)51(73-14)41-22-20-40(21-23-41)42-19-18-34(3)62-32-42/h18-23,32-33,35-39,43-45,47,49-54,56,68-69H,17,24-31H2,1-16H3,(H,63,66)/t33-,35-,36+,37+,38-,39+,43-,44+,45-,47+,49-,50+,51-,52?,53+,54-,56+,58?,59?,60?/m1/s1
• InChIKey: CGBIBOZOJOBFNK-YVRJLZHXSA-N
• XLogP: 6.53
• TPSA: 232.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.41
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide?

The IUPAC name of 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide (CID 25166369) is 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide.

What is the SMILES notation for 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide?

The canonical SMILES for 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCC(=O)N[C@H](CF)[C@H](OC)c3ccc(-c4ccc(C)nc4)cc3)[C@H]2O)C(C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCOC)C(=O)OC21C.

What is the InChIKey of 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide?

The InChIKey is CGBIBOZOJOBFNK-YVRJLZHXSA-N. The full InChI is InChI=1S/C60H93FN4O16/c1-17-45-60(11)52(65(26-27-72-13)57(71)81-60)36(5)48(67)33(2)29-59(10,75-16)54(37(6)50(38(7)55(70)78-45)79-47-30-58(9,74-15)53(69)39(8)77-47)80-56-49(68)44(28-35(4)76-56)64(12)25-24-46(66)63-43(31-61)51(73-14)41-22-20-40(21-23-41)42-19-18-34(3)62-32-42/h18-23,32-33,35-39,43-45,47,49-54,56,68-69H,17,24-31H2,1-16H3,(H,63,66)/t33-,35-,36+,37+,38-,39+,43-,44+,45-,47+,49-,50+,51-,52?,53+,54-,56+,58?,59?,60?/m1/s1.

What are the key properties of 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide?

3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide has a molecular weight of 1145.41 g/mol, XLogP of 6.53, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,6S,7S,8R,11R,13R)-2-ethyl-6-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-15-(2-methoxyethyl)-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]propanamide is sourced from PubChem (CID 25166369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).