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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide

C63H95FN6O16S — CID 25165386

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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide (PubChem CID 25165386) has the molecular formula C63H95FN6O16S and a molecular weight of 1243.54 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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide
• PubChem CID: 25165386
• Molecular Formula: C63H95FN6O16S
• Molecular Weight: 1243.54 g/mol
• Exact Mass: 1242.65
• 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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)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)Cc3ccc(S(C)(=O)=O)cc3)[C@H]2O)C(C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC21C
• InChI: InChI=1S/C63H95FN6O16S/c1-15-49-63(10)55(70(60(76)86-63)27-17-16-26-69-35-47(66-36-69)44-19-18-25-65-34-44)39(4)52(72)37(2)31-62(9,80-13)57(40(5)54(41(6)58(75)83-49)84-51-32-61(8,79-12)56(74)42(7)82-51)85-59-53(73)48(29-38(3)81-59)68(11)28-24-50(71)67-45(33-64)30-43-20-22-46(23-21-43)87(14,77)78/h18-23,25,34-42,45,48-49,51,53-57,59,73-74H,15-17,24,26-33H2,1-14H3,(H,67,71)/t37-,38-,39+,40+,41-,42+,45+,48+,49-,51+,53-,54+,55?,56+,57-,59+,61?,62?,63?/m1/s1
• InChIKey: UIVYHKBBGVLWFW-DJOIJJMASA-N
• XLogP: 6.51
• TPSA: 265.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.54
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide (CID 25165386) 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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)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)Cc3ccc(S(C)(=O)=O)cc3)[C@H]2O)C(C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCCCn3cnc(-c4cccnc4)c3)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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide?

The InChIKey is UIVYHKBBGVLWFW-DJOIJJMASA-N. The full InChI is InChI=1S/C63H95FN6O16S/c1-15-49-63(10)55(70(60(76)86-63)27-17-16-26-69-35-47(66-36-69)44-19-18-25-65-34-44)39(4)52(72)37(2)31-62(9,80-13)57(40(5)54(41(6)58(75)83-49)84-51-32-61(8,79-12)56(74)42(7)82-51)85-59-53(73)48(29-38(3)81-59)68(11)28-24-50(71)67-45(33-64)30-43-20-22-46(23-21-43)87(14,77)78/h18-23,25,34-42,45,48-49,51,53-57,59,73-74H,15-17,24,26-33H2,1-14H3,(H,67,71)/t37-,38-,39+,40+,41-,42+,45+,48+,49-,51+,53-,54+,55?,56+,57-,59+,61?,62?,63?/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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide has a molecular weight of 1243.54 g/mol, XLogP of 6.51, 22 rotatable bonds, 3 hydrogen bond donors, and 20 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-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide is sourced from PubChem (CID 25165386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).