3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide

C50H86FN3O15S — CID 25164389

About 3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-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,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide (PubChem CID 25164389) has the molecular formula C50H86FN3O15S and a molecular weight of 1020.31 g/mol. Its IUPAC name is 3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-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,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide
• PubChem CID: 25164389
• Molecular Formula: C50H86FN3O15S
• Molecular Weight: 1020.31 g/mol
• Exact Mass: 1019.58
• IUPAC Name: 3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-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)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)C1(C)O
• InChI: InChI=1S/C50H86FN3O15S/c1-15-38-50(10,61)43(57)32(6)54(12)27-28(2)24-48(8,60)45(30(4)42(31(5)46(59)67-38)68-40-25-49(9,64-13)44(58)33(7)66-40)69-47-41(56)37(22-29(3)65-47)53(11)21-20-39(55)52-35(26-51)23-34-16-18-36(19-17-34)70(14,62)63/h16-19,28-33,35,37-38,40-45,47,56-58,60-61H,15,20-27H2,1-14H3,(H,52,55)/t28-,29-,30+,31-,32-,33+,35+,37+,38-,40+,41-,42+,43-,44+,45-,47+,48?,49?,50?/m1/s1
• InChIKey: KMFLHKPSLPFNMR-SIOPGHFXSA-N
• XLogP: 2.76
• TPSA: 243.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.31
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-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,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide (CID 25164389) is 3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-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,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-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,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-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)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)C1(C)O.

What is the InChIKey of 3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide?

The InChIKey is KMFLHKPSLPFNMR-SIOPGHFXSA-N. The full InChI is InChI=1S/C50H86FN3O15S/c1-15-38-50(10,61)43(57)32(6)54(12)27-28(2)24-48(8,60)45(30(4)42(31(5)46(59)67-38)68-40-25-49(9,64-13)44(58)33(7)66-40)69-47-41(56)37(22-29(3)65-47)53(11)21-20-39(55)52-35(26-51)23-34-16-18-36(19-17-34)70(14,62)63/h16-19,28-33,35,37-38,40-45,47,56-58,60-61H,15,20-27H2,1-14H3,(H,52,55)/t28-,29-,30+,31-,32-,33+,35+,37+,38-,40+,41-,42+,43-,44+,45-,47+,48?,49?,50?/m1/s1.

What are the key properties of 3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-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,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-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 1020.31 g/mol, XLogP of 2.76, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3R,4S,6R)-2-[[(2R,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-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 25164389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).