(2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

C48H71FN6O11S — CID 59667550

About (2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

(2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 59667550) has the molecular formula C48H71FN6O11S and a molecular weight of 959.19 g/mol. Its IUPAC name is (2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

Molecular Properties

• Compound Name: (2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 59667550
• Molecular Formula: C48H71FN6O11S
• Molecular Weight: 959.19 g/mol
• Exact Mass: 958.49
• IUPAC Name: (2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• SMILES: C=CC1CN=C2[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)CCc4cn([C@H](CF)Cc5ccc(S(C)(=O)=O)cc5)nn4)[C@H]3O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N1[C@@H]3[C@H]2C
• InChI: InChI=1S/C48H71FN6O11S/c1-13-34-25-50-39-27(3)23-47(8,62-11)43(30(6)40(56)31(7)44(58)64-38(14-2)48(9)42(29(39)5)55(34)46(59)66-48)65-45-41(57)37(21-28(4)63-45)53(10)20-19-33-26-54(52-51-33)35(24-49)22-32-15-17-36(18-16-32)67(12,60)61/h13,15-18,26-31,34-35,37-38,41-43,45,57H,1,14,19-25H2,2-12H3/t27-,28-,29+,30+,31-,34?,35+,37+,38-,41-,42-,43-,45+,47-,48-/m1/s1
• InChIKey: YLJMLSLFNJYLGK-RAIUOJHLSA-N
• XLogP: 4.99
• TPSA: 201.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.19
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The IUPAC name of (2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 59667550) is (2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

What is the SMILES notation for (2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The canonical SMILES for (2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is C=CC1CN=C2[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)CCc4cn([C@H](CF)Cc5ccc(S(C)(=O)=O)cc5)nn4)[C@H]3O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N1[C@@H]3[C@H]2C.

What is the InChIKey of (2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The InChIKey is YLJMLSLFNJYLGK-RAIUOJHLSA-N. The full InChI is InChI=1S/C48H71FN6O11S/c1-13-34-25-50-39-27(3)23-47(8,62-11)43(30(6)40(56)31(7)44(58)64-38(14-2)48(9)42(29(39)5)55(34)46(59)66-48)65-45-41(57)37(21-28(4)63-45)53(10)20-19-33-26-54(52-51-33)35(24-49)22-32-15-17-36(18-16-32)67(12,60)61/h13,15-18,26-31,34-35,37-38,41-43,45,57H,1,14,19-25H2,2-12H3/t27-,28-,29+,30+,31-,34?,35+,37+,38-,41-,42-,43-,45+,47-,48-/m1/s1.

What are the key properties of (2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

(2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 959.19 g/mol, XLogP of 4.99, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R,8R,11R,12S,19R,20R)-16-ethenyl-11-ethyl-5-[(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-4-methoxy-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 59667550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).