(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen

C49H81F3N6O14 — CID 158880464

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen (PubChem CID 158880464) has the molecular formula C49H81F3N6O14 and a molecular weight of 1035.21 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen
• PubChem CID: 158880464
• Molecular Formula: C49H81F3N6O14
• Molecular Weight: 1035.21 g/mol
• Exact Mass: 1034.58
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen
• 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@@H](Cc4ccncc4)C(F)(F)F)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.O=O
• InChI: InChI=1S/C49H81F3N6O12.O2/c1-14-37-48(10,64)41(60)31(6)57(12)25-27(2)23-46(8,63)43(29(4)40(30(5)44(62)68-37)69-38-24-47(9,65-13)42(61)32(7)67-38)70-45-39(59)35(21-28(3)66-45)56(11)20-17-34-26-58(55-54-34)36(49(50,51)52)22-33-15-18-53-19-16-33;1-2/h15-16,18-19,26-32,35-43,45,59-61,63-64H,14,17,20-25H2,1-13H3;/t27-,28-,29+,30-,31-,32+,35+,36+,37-,38+,39-,40+,41-,42+,43-,45+,46-,47-,48-;/m1./s1
• InChIKey: JCYSQXPWZMDGOB-SFCUFAMYSA-N
• XLogP: 3.91
• TPSA: 257.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.21
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen (CID 158880464) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen 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@@H](Cc4ccncc4)C(F)(F)F)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.O=O.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen?

The InChIKey is JCYSQXPWZMDGOB-SFCUFAMYSA-N. The full InChI is InChI=1S/C49H81F3N6O12.O2/c1-14-37-48(10,64)41(60)31(6)57(12)25-27(2)23-46(8,63)43(29(4)40(30(5)44(62)68-37)69-38-24-47(9,65-13)42(61)32(7)67-38)70-45-39(59)35(21-28(3)66-45)56(11)20-17-34-26-58(55-54-34)36(49(50,51)52)22-33-15-18-53-19-16-33;1-2/h15-16,18-19,26-32,35-43,45,59-61,63-64H,14,17,20-25H2,1-13H3;/t27-,28-,29+,30-,31-,32+,35+,36+,37-,38+,39-,40+,41-,42+,43-,45+,46-,47-,48-;/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-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen has a molecular weight of 1035.21 g/mol, XLogP of 3.91, 13 rotatable bonds, 5 hydrogen bond donors, and 20 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-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2S)-1,1,1-trifluoro-3-pyridin-4-ylpropan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;molecular oxygen is sourced from PubChem (CID 158880464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).