(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-(4-butylphenyl)-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

C55H94FN5O12 — CID 134395478

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-(4-butylphenyl)-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-butylphenyl)-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 134395478) has the molecular formula C55H94FN5O12 and a molecular weight of 1036.38 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-butylphenyl)-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-butylphenyl)-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: 134395478
• Molecular Formula: C55H94FN5O12
• Molecular Weight: 1036.38 g/mol
• Exact Mass: 1035.69
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-(4-butylphenyl)-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: CCCCc1ccc([C@@H](OC)[C@@H](CF)n2cc(CCN(C)[C@@H]3C[C@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]4(C)O)O[C@H](C)C3)nn2)cc1
• InChI: InChI=1S/C55H94FN5O12/c1-16-18-19-39-20-22-40(23-21-39)48(67-14)43(30-56)61-32-41(57-58-61)24-25-59(12)42-26-34(4)69-45(27-42)73-51-35(5)47(72-46-29-54(10,68-15)50(63)38(8)70-46)36(6)52(64)71-44(17-2)55(11,66)49(62)37(7)60(13)31-33(3)28-53(51,9)65/h20-23,32-38,42-51,62-63,65-66H,16-19,24-31H2,1-15H3/t33-,34-,35+,36-,37-,38+,42+,43-,44-,45+,46+,47+,48-,49-,50+,51-,53-,54-,55-/m1/s1
• InChIKey: GVGXHQAWJAJLQE-LWIGVCJHSA-N
• XLogP: 6.38
• TPSA: 199.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.38
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-butylphenyl)-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-butylphenyl)-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 134395478) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-(4-butylphenyl)-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-butylphenyl)-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-butylphenyl)-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 CCCCc1ccc([C@@H](OC)[C@@H](CF)n2cc(CCN(C)[C@@H]3C[C@H](O[C@@H]4[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]4(C)O)O[C@H](C)C3)nn2)cc1.

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-butylphenyl)-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 GVGXHQAWJAJLQE-LWIGVCJHSA-N. The full InChI is InChI=1S/C55H94FN5O12/c1-16-18-19-39-20-22-40(23-21-39)48(67-14)43(30-56)61-32-41(57-58-61)24-25-59(12)42-26-34(4)69-45(27-42)73-51-35(5)47(72-46-29-54(10,68-15)50(63)38(8)70-46)36(6)52(64)71-44(17-2)55(11,66)49(62)37(7)60(13)31-33(3)28-53(51,9)65/h20-23,32-38,42-51,62-63,65-66H,16-19,24-31H2,1-15H3/t33-,34-,35+,36-,37-,38+,42+,43-,44-,45+,46+,47+,48-,49-,50+,51-,53-,54-,55-/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-butylphenyl)-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-butylphenyl)-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 1036.38 g/mol, XLogP of 6.38, 18 rotatable bonds, 4 hydrogen bond donors, and 17 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-butylphenyl)-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 134395478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).