(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C52H83F3N6O13 — CID 163892346

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-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-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 163892346) has the molecular formula C52H83F3N6O13 and a molecular weight of 1057.26 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-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-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 163892346
• Molecular Formula: C52H83F3N6O13
• Molecular Weight: 1057.26 g/mol
• Exact Mass: 1056.60
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-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](C2C[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(c5cccc(OC(F)(F)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/C52H83F3N6O13/c1-14-41-51(10,67)44(63)32(6)60(12)25-28(2)23-49(8,66)46(30(4)42(31(5)47(65)71-41)40-24-50(9,68-13)45(64)33(7)70-40)72-48-43(62)39(20-29(3)69-48)59(11)19-18-35-26-61(58-56-35)27-37-22-38(57-74-37)34-16-15-17-36(21-34)73-52(53,54)55/h15-17,21,26,28-33,37,39-46,48,62-64,66-67H,14,18-20,22-25,27H2,1-13H3/t28-,29-,30+,31-,32-,33+,37-,39+,40?,41-,42+,43-,44-,45+,46-,48+,49-,50-,51-/m1/s1
• InChIKey: QCPQMBOTYBTTKT-JFHXQSQBSA-N
• XLogP: 4.47
• TPSA: 232.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.26
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	5
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-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-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-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 163892346) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-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-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-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-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-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](C2C[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(c5cccc(OC(F)(F)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-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is QCPQMBOTYBTTKT-JFHXQSQBSA-N. The full InChI is InChI=1S/C52H83F3N6O13/c1-14-41-51(10,67)44(63)32(6)60(12)25-28(2)23-49(8,66)46(30(4)42(31(5)47(65)71-41)40-24-50(9,68-13)45(64)33(7)70-40)72-48-43(62)39(20-29(3)69-48)59(11)19-18-35-26-61(58-56-35)27-37-22-38(57-74-37)34-16-15-17-36(21-34)73-52(53,54)55/h15-17,21,26,28-33,37,39-46,48,62-64,66-67H,14,18-20,22-25,27H2,1-13H3/t28-,29-,30+,31-,32-,33+,37-,39+,40?,41-,42+,43-,44-,45+,46-,48+,49-,50-,51-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-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-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1057.26 g/mol, XLogP of 4.47, 13 rotatable bonds, 5 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-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[[(5R)-3-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 163892346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).