(3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

C54H87FN8O12 — CID 145467656

About (3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

(3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 145467656) has the molecular formula C54H87FN8O12 and a molecular weight of 1059.33 g/mol. Its IUPAC name is (3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• PubChem CID: 145467656
• Molecular Formula: C54H87FN8O12
• Molecular Weight: 1059.33 g/mol
• Exact Mass: 1058.64
• IUPAC Name: (3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(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(-c5cnc(N)nc5)cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C54H87FN8O12/c1-14-41-54(10,69)46(65)32(6)43(56)28(2)22-52(8,68)48(30(4)42(31(5)49(67)74-41)40-23-53(9,71-13)47(66)33(7)73-40)75-50-44(64)38(21-29(3)72-50)62(11)20-19-37-27-63(61-60-37)39(24-55)45(70-12)35-17-15-34(16-18-35)36-25-58-51(57)59-26-36/h15-18,25-33,38-48,50,64-66,68-69H,14,19-24,56H2,1-13H3,(H2,57,58,59)/t28-,29-,30+,31-,32+,33+,38+,39-,40?,41-,42?,43+,44-,45-,46-,47+,48-,50+,52-,53-,54-/m1/s1
• InChIKey: HRYHVTOQGGQOTD-JFODPRANSA-N
• XLogP: 3.96
• TPSA: 285.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.33
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The IUPAC name of (3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 145467656) is (3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)C(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(-c5cnc(N)nc5)cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The InChIKey is HRYHVTOQGGQOTD-JFODPRANSA-N. The full InChI is InChI=1S/C54H87FN8O12/c1-14-41-54(10,69)46(65)32(6)43(56)28(2)22-52(8,68)48(30(4)42(31(5)49(67)74-41)40-23-53(9,71-13)47(66)33(7)73-40)75-50-44(64)38(21-29(3)72-50)62(11)20-19-37-27-63(61-60-37)39(24-55)45(70-12)35-17-15-34(16-18-35)36-25-58-51(57)59-26-36/h15-18,25-33,38-48,50,64-66,68-69H,14,19-24,56H2,1-13H3,(H2,57,58,59)/t28-,29-,30+,31-,32+,33+,38+,39-,40?,41-,42?,43+,44-,45-,46-,47+,48-,50+,52-,53-,54-/m1/s1.

What are the key properties of (3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

(3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 1059.33 g/mol, XLogP of 3.96, 15 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 145467656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).