(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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

C54H85FN8O13 — CID 58680919

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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 58680919) has the molecular formula C54H85FN8O13 and a molecular weight of 1073.31 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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: 58680919
• Molecular Formula: C54H85FN8O13
• Molecular Weight: 1073.31 g/mol
• Exact Mass: 1072.62
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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]2O[C@H](C)C[C@H](N(C)CCc3cn(C[C@H]4CC(c5ccc(-n6ccnc6)c(F)c5)=NO4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C54H85FN8O13/c1-14-43-54(10,69)47(65)34(6)61(12)26-30(2)24-52(8,68)49(32(4)46(33(5)50(67)73-43)74-44-25-53(9,70-13)48(66)35(7)72-44)75-51-45(64)42(21-31(3)71-51)60(11)19-17-37-27-63(59-57-37)28-38-23-40(58-76-38)36-15-16-41(39(55)22-36)62-20-18-56-29-62/h15-16,18,20,22,27,29-35,38,42-49,51,64-66,68-69H,14,17,19,21,23-26,28H2,1-13H3/t30-,31-,32+,33-,34-,35+,38-,42+,43-,44+,45-,46+,47-,48+,49-,51+,52-,53-,54-/m1/s1
• InChIKey: QZMHOFRULFBCQZ-UOAFWSOISA-N
• XLogP: 3.62
• TPSA: 250.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.31
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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 58680919) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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]2O[C@H](C)C[C@H](N(C)CCc3cn(C[C@H]4CC(c5ccc(-n6ccnc6)c(F)c5)=NO4)nn3)[C@H]2O)[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,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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 QZMHOFRULFBCQZ-UOAFWSOISA-N. The full InChI is InChI=1S/C54H85FN8O13/c1-14-43-54(10,69)47(65)34(6)61(12)26-30(2)24-52(8,68)49(32(4)46(33(5)50(67)73-43)74-44-25-53(9,70-13)48(66)35(7)72-44)75-51-45(64)42(21-31(3)71-51)60(11)19-17-37-27-63(59-57-37)28-38-23-40(58-76-38)36-15-16-41(39(55)22-36)62-20-18-56-29-62/h15-16,18,20,22,27,29-35,38,42-49,51,64-66,68-69H,14,17,19,21,23-26,28H2,1-13H3/t30-,31-,32+,33-,34-,35+,38-,42+,43-,44+,45-,46+,47-,48+,49-,51+,52-,53-,54-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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 1073.31 g/mol, XLogP of 3.62, 14 rotatable bonds, 5 hydrogen bond donors, and 21 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,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-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 58680919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).