1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone

C39H46FN3O5 — CID 59809768

About 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone

1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone (PubChem CID 59809768) has the molecular formula C39H46FN3O5 and a molecular weight of 655.81 g/mol. Its IUPAC name is 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone
• PubChem CID: 59809768
• Molecular Formula: C39H46FN3O5
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.34
• IUPAC Name: 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone
• SMILES: Cc1ccc(CNc2ccc(-n3cc4c(n3)C=C3[C@@H](F)C[C@@H]5[C@H]([C@@H](O)C[C@@]6(C)[C@H]5C[C@H]5OC(C)(C)O[C@]56C(=O)CO)[C@@]3(C)C4)cc2)cc1
• InChI: InChI=1S/C39H46FN3O5/c1-22-6-8-23(9-7-22)19-41-25-10-12-26(13-11-25)43-20-24-17-37(4)29(15-31(24)42-43)30(40)14-27-28-16-34-39(33(46)21-44,48-36(2,3)47-34)38(28,5)18-32(45)35(27)37/h6-13,15,20,27-28,30,32,34-35,41,44-45H,14,16-19,21H2,1-5H3/t27-,28-,30-,32-,34+,35+,37-,38-,39+/m0/s1
• InChIKey: DCUWFWRLTRGAMZ-MPSCMLQLSA-N
• XLogP: 5.96
• TPSA: 105.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone (CID 59809768) is 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone is Cc1ccc(CNc2ccc(-n3cc4c(n3)C=C3[C@@H](F)C[C@@H]5[C@H]([C@@H](O)C[C@@]6(C)[C@H]5C[C@H]5OC(C)(C)O[C@]56C(=O)CO)[C@@]3(C)C4)cc2)cc1.

What is the InChIKey of 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone?

The InChIKey is DCUWFWRLTRGAMZ-MPSCMLQLSA-N. The full InChI is InChI=1S/C39H46FN3O5/c1-22-6-8-23(9-7-22)19-41-25-10-12-26(13-11-25)43-20-24-17-37(4)29(15-31(24)42-43)30(40)14-27-28-16-34-39(33(46)21-44,48-36(2,3)47-34)38(28,5)18-32(45)35(27)37/h6-13,15,20,27-28,30,32,34-35,41,44-45H,14,16-19,21H2,1-5H3/t27-,28-,30-,32-,34+,35+,37-,38-,39+/m0/s1.

What are the key properties of 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone?

1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone has a molecular weight of 655.81 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone is sourced from PubChem (CID 59809768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).