(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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

C54H92FN5O14 — CID 89372017

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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 89372017) has the molecular formula C54H92FN5O14 and a molecular weight of 1054.35 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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: 89372017
• Molecular Formula: C54H92FN5O14
• Molecular Weight: 1054.35 g/mol
• Exact Mass: 1053.66
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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(CC(O)CO)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/C54H92FN5O14/c1-15-43-54(10,67)48(63)35(6)59(12)28-31(2)25-52(8,66)50(33(4)46(34(5)51(65)72-43)73-45-26-53(9,69-14)49(64)36(7)71-45)74-44-24-40(22-32(3)70-44)58(11)21-20-39-29-60(57-56-39)42(27-55)47(68-13)38-18-16-37(17-19-38)23-41(62)30-61/h16-19,29,31-36,40-50,61-64,66-67H,15,20-28,30H2,1-14H3/t31-,32-,33+,34-,35-,36+,40+,41?,42-,43-,44+,45+,46+,47-,48-,49+,50-,52-,53-,54-/m1/s1
• InChIKey: VQKYNWVQLBOQES-ZFXJZTCPSA-N
• XLogP: 3.93
• TPSA: 240.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.35
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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 89372017) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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(CC(O)CO)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)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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 VQKYNWVQLBOQES-ZFXJZTCPSA-N. The full InChI is InChI=1S/C54H92FN5O14/c1-15-43-54(10,67)48(63)35(6)59(12)28-31(2)25-52(8,66)50(33(4)46(34(5)51(65)72-43)73-45-26-53(9,69-14)49(64)36(7)71-45)74-44-24-40(22-32(3)70-44)58(11)21-20-39-29-60(57-56-39)42(27-55)47(68-13)38-18-16-37(17-19-38)23-41(62)30-61/h16-19,29,31-36,40-50,61-64,66-67H,15,20-28,30H2,1-14H3/t31-,32-,33+,34-,35-,36+,40+,41?,42-,43-,44+,45+,46+,47-,48-,49+,50-,52-,53-,54-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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 1054.35 g/mol, XLogP of 3.93, 18 rotatable bonds, 6 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)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2,3-dihydroxypropyl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-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 89372017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).