3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide

C54H92FN3O16S — CID 25166366

About 3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-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-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide (PubChem CID 25166366) has the molecular formula C54H92FN3O16S and a molecular weight of 1090.40 g/mol. Its IUPAC name is 3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-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-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide
• PubChem CID: 25166366
• Molecular Formula: C54H92FN3O16S
• Molecular Weight: 1090.40 g/mol
• Exact Mass: 1089.62
• IUPAC Name: 3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide
• SMILES: CCCNCC1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)CCC(=O)N[C@H](CF)Cc4ccc(S(C)(=O)=O)cc4)[C@H]3O)C(C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)C(C)(O)[C@@H](CC)OC(=O)[C@@H]2C)CC1(C)OC
• InChI: InChI=1S/C54H92FN3O16S/c1-16-23-56-30-54(65)36(8)71-43(28-52(54,10)69-14)73-46-34(6)48(51(9,68-13)27-31(3)44(60)33(5)47(62)53(11,64)41(17-2)72-49(63)35(46)7)74-50-45(61)40(25-32(4)70-50)58(12)24-22-42(59)57-38(29-55)26-37-18-20-39(21-19-37)75(15,66)67/h18-21,31-36,38,40-41,43,45-48,50,56,61-62,64-65H,16-17,22-30H2,1-15H3,(H,57,59)/t31-,32-,33+,34+,35-,36+,38+,40+,41-,43+,45-,46+,47-,48-,50+,51?,52?,53?,54?/m1/s1
• InChIKey: KVIHTERFNDZNBS-BQCLZMPSSA-N
• XLogP: 3.67
• TPSA: 258.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.40
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-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-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide (CID 25166366) is 3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-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-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-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-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide is CCCNCC1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)CCC(=O)N[C@H](CF)Cc4ccc(S(C)(=O)=O)cc4)[C@H]3O)C(C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)C(C)(O)[C@@H](CC)OC(=O)[C@@H]2C)CC1(C)OC.

What is the InChIKey of 3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide?

The InChIKey is KVIHTERFNDZNBS-BQCLZMPSSA-N. The full InChI is InChI=1S/C54H92FN3O16S/c1-16-23-56-30-54(65)36(8)71-43(28-52(54,10)69-14)73-46-34(6)48(51(9,68-13)27-31(3)44(60)33(5)47(62)53(11,64)41(17-2)72-49(63)35(46)7)74-50-45(61)40(25-32(4)70-50)58(12)24-22-42(59)57-38(29-55)26-37-18-20-39(21-19-37)75(15,66)67/h18-21,31-36,38,40-41,43,45-48,50,56,61-62,64-65H,16-17,22-30H2,1-15H3,(H,57,59)/t31-,32-,33+,34+,35-,36+,38+,40+,41-,43+,45-,46+,47-,48-,50+,51?,52?,53?,54?/m1/s1.

What are the key properties of 3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-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-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-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 1090.40 g/mol, XLogP of 3.67, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,9R,11R,12R,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-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 25166366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).