(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C56H94FN9O12 — CID 149076234

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-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,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 149076234) has the molecular formula C56H94FN9O12 and a molecular weight of 1104.42 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-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,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 149076234
• Molecular Formula: C56H94FN9O12
• Molecular Weight: 1104.42 g/mol
• Exact Mass: 1103.70
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-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@H](CF)[C@H](OC)c4ccc(-n5cc(CN(C)C)nn5)cc4)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/C56H94FN9O12/c1-17-45-56(10,72)49(68)36(6)64(14)28-32(2)25-54(8,71)51(34(4)46(35(5)52(70)77-45)44-26-55(9,74-16)50(69)37(7)76-44)78-53-47(67)42(24-33(3)75-53)63(13)23-22-39-30-66(61-58-39)43(27-57)48(73-15)38-18-20-41(21-19-38)65-31-40(59-60-65)29-62(11)12/h18-21,30-37,42-51,53,67-69,71-72H,17,22-29H2,1-16H3/t32-,33-,34+,35-,36-,37+,42+,43-,44?,45-,46+,47-,48-,49-,50+,51-,53+,54-,55-,56-/m1/s1
• InChIKey: QPBABTPXJLXWGF-PDYSSIOOSA-N
• XLogP: 3.92
• TPSA: 244.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.42
LogP ≤ 5	3.92
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)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-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,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 149076234) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-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,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-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,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-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@H](CF)[C@H](OC)c4ccc(-n5cc(CN(C)C)nn5)cc4)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)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is QPBABTPXJLXWGF-PDYSSIOOSA-N. The full InChI is InChI=1S/C56H94FN9O12/c1-17-45-56(10,72)49(68)36(6)64(14)28-32(2)25-54(8,71)51(34(4)46(35(5)52(70)77-45)44-26-55(9,74-16)50(69)37(7)76-44)78-53-47(67)42(24-33(3)75-53)63(13)23-22-39-30-66(61-58-39)43(27-57)48(73-15)38-18-20-41(21-19-38)65-31-40(59-60-65)29-62(11)12/h18-21,30-37,42-51,53,67-69,71-72H,17,22-29H2,1-16H3/t32-,33-,34+,35-,36-,37+,42+,43-,44?,45-,46+,47-,48-,49-,50+,51-,53+,54-,55-,56-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-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,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1104.42 g/mol, XLogP of 3.92, 17 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)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 149076234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).