(2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese

C58H86FMnN8O11- — CID 145468012

About (2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese

(2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese (PubChem CID 145468012) has the molecular formula C58H86FMnN8O11- and a molecular weight of 1145.31 g/mol. Its IUPAC name is (2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese.

Molecular Properties

• Compound Name: (2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese
• PubChem CID: 145468012
• Molecular Formula: C58H86FMnN8O11-
• Molecular Weight: 1145.31 g/mol
• Exact Mass: 1144.58
• IUPAC Name: (2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese
• 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)Cc4ccc(-c5cn[c-]nc5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C4OC4O[C@@]1(C)[C@H]3[C@H]2C.[Mn]
• InChI: InChI=1S/C58H86FN8O11.Mn/c1-14-45-58(10)49-36(6)47(62-20-22-66(49)52-55(77-52)78-58)32(2)25-57(9,72-13)51(34(4)46(35(5)53(70)75-45)44-26-56(8,71-12)50(69)37(7)74-44)76-54-48(68)43(23-33(3)73-54)65(11)21-19-41-30-67(64-63-41)42(27-59)24-38-15-17-39(18-16-38)40-28-60-31-61-29-40;/h15-18,28-30,32-37,42-46,48-52,54-55,68-69H,14,19-27H2,1-13H3;/q-1;/t32-,33-,34+,35-,36+,37+,42+,43+,44?,45-,46+,48-,49-,50+,51-,52?,54+,55?,56-,57-,58-;/m1./s1
• InChIKey: RUCBDFCGCIWUFP-WIJMHDGSSA-N
• XLogP: 5.84
• TPSA: 210.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.31
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese?

The IUPAC name of (2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese (CID 145468012) is (2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese.

What is the SMILES notation for (2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese?

The canonical SMILES for (2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese 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)Cc4ccc(-c5cn[c-]nc5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C4OC4O[C@@]1(C)[C@H]3[C@H]2C.[Mn].

What is the InChIKey of (2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese?

The InChIKey is RUCBDFCGCIWUFP-WIJMHDGSSA-N. The full InChI is InChI=1S/C58H86FN8O11.Mn/c1-14-45-58(10)49-36(6)47(62-20-22-66(49)52-55(77-52)78-58)32(2)25-57(9,72-13)51(34(4)46(35(5)53(70)75-45)44-26-56(8,71-12)50(69)37(7)74-44)76-54-48(68)43(23-33(3)73-54)65(11)21-19-41-30-67(64-63-41)42(27-59)24-38-15-17-39(18-16-38)40-28-60-31-61-29-40;/h15-18,28-30,32-37,42-46,48-52,54-55,68-69H,14,19-27H2,1-13H3;/q-1;/t32-,33-,34+,35-,36+,37+,42+,43+,44?,45-,46+,48-,49-,50+,51-,52?,54+,55?,56-,57-,58-;/m1./s1.

What are the key properties of (2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese?

(2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese has a molecular weight of 1145.31 g/mol, XLogP of 5.84, 15 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6S,7S,8R,11R,12S,21R,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2H-pyrimidin-2-id-5-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docos-1(20)-en-9-one;manganese is sourced from PubChem (CID 145468012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).