(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(methylsulfonylmethyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C53H90FN5O14S — CID 134395273

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(methylsulfonylmethyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(methylsulfonylmethyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 134395273) has the molecular formula C53H90FN5O14S and a molecular weight of 1072.39 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(methylsulfonylmethyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(methylsulfonylmethyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 134395273
• Molecular Formula: C53H90FN5O14S
• Molecular Weight: 1072.39 g/mol
• Exact Mass: 1071.62
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(methylsulfonylmethyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(CS(C)(=O)=O)cc4)nn3)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C53H90FN5O14S/c1-16-42-53(10,64)47(60)35(6)58(12)28-31(2)25-51(8,63)49(33(4)45(34(5)50(62)71-42)72-44-26-52(9,68-14)48(61)36(7)70-44)73-43-24-40(23-32(3)69-43)57(11)22-21-39-29-59(56-55-39)41(27-54)46(67-13)38-19-17-37(18-20-38)30-74(15,65)66/h17-20,29,31-36,40-49,60-61,63-64H,16,21-28,30H2,1-15H3/t31-,32-,33+,34-,35-,36+,40+,41-,42-,43+,44+,45+,46-,47-,48+,49-,51-,52-,53-/m1/s1
• InChIKey: AXBLCABUSGZKLF-UTBVOPBCSA-N
• XLogP: 4.58
• TPSA: 233.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.39
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(methylsulfonylmethyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(methylsulfonylmethyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 134395273) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(methylsulfonylmethyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(methylsulfonylmethyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(methylsulfonylmethyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(CS(C)(=O)=O)cc4)nn3)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is AXBLCABUSGZKLF-UTBVOPBCSA-N. The full InChI is InChI=1S/C53H90FN5O14S/c1-16-42-53(10,64)47(60)35(6)58(12)28-31(2)25-51(8,63)49(33(4)45(34(5)50(62)71-42)72-44-26-52(9,68-14)48(61)36(7)70-44)73-43-24-40(23-32(3)69-43)57(11)22-21-39-29-59(56-55-39)41(27-54)46(67-13)38-19-17-37(18-20-38)30-74(15,65)66/h17-20,29,31-36,40-49,60-61,63-64H,16,21-28,30H2,1-15H3/t31-,32-,33+,34-,35-,36+,40+,41-,42-,43+,44+,45+,46-,47-,48+,49-,51-,52-,53-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(methylsulfonylmethyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(methylsulfonylmethyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1072.39 g/mol, XLogP of 4.58, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(methylsulfonylmethyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 134395273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).