(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione

C45H65FN6O11S — CID 88543886

About (2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione

(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione (PubChem CID 88543886) has the molecular formula C45H65FN6O11S and a molecular weight of 917.11 g/mol. Its IUPAC name is (2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione.

Molecular Properties

• Compound Name: (2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione
• PubChem CID: 88543886
• Molecular Formula: C45H65FN6O11S
• Molecular Weight: 917.11 g/mol
• Exact Mass: 916.44
• IUPAC Name: (2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)Cc4ccc(S(C)(=O)=O)cc4)nn3)[C@H]2O)[C@@]2(C)C[C@@H](CO2)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
• InChI: InChI=1S/C45H65FN6O11S/c1-10-35-45(7)39-26(3)36(47-16-18-51(39)43(56)63-45)30-21-44(6,59-24-30)40(27(4)37(53)28(5)41(55)61-35)62-42-38(54)34(19-25(2)60-42)50(8)17-15-31-23-52(49-48-31)32(22-46)20-29-11-13-33(14-12-29)64(9,57)58/h11-14,23,25-28,30,32,34-35,38-40,42,54H,10,15-22,24H2,1-9H3/t25-,26+,27+,28-,30+,32+,34+,35-,38-,39-,40-,42+,44-,45-/m1/s1
• InChIKey: CNVYZTWXKHUOLG-BWFVSQTFSA-N
• XLogP: 3.80
• TPSA: 201.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.11
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione?

The IUPAC name of (2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione (CID 88543886) is (2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione.

What is the SMILES notation for (2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione?

The canonical SMILES for (2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)Cc4ccc(S(C)(=O)=O)cc4)nn3)[C@H]2O)[C@@]2(C)C[C@@H](CO2)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C.

What is the InChIKey of (2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione?

The InChIKey is CNVYZTWXKHUOLG-BWFVSQTFSA-N. The full InChI is InChI=1S/C45H65FN6O11S/c1-10-35-45(7)39-26(3)36(47-16-18-51(39)43(56)63-45)30-21-44(6,59-24-30)40(27(4)37(53)28(5)41(55)61-35)62-42-38(54)34(19-25(2)60-42)50(8)17-15-31-23-52(49-48-31)32(22-46)20-29-11-13-33(14-12-29)64(9,57)58/h11-14,23,25-28,30,32,34-35,38-40,42,54H,10,15-22,24H2,1-9H3/t25-,26+,27+,28-,30+,32+,34+,35-,38-,39-,40-,42+,44-,45-/m1/s1.

What are the key properties of (2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione?

(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione has a molecular weight of 917.11 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione is sourced from PubChem (CID 88543886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).