4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile

C40H51FN8O6 — CID 134353801

About 4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile

4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile (PubChem CID 134353801) has the molecular formula C40H51FN8O6 and a molecular weight of 758.90 g/mol. Its IUPAC name is 4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile
• PubChem CID: 134353801
• Molecular Formula: C40H51FN8O6
• Molecular Weight: 758.90 g/mol
• Exact Mass: 758.39
• IUPAC Name: 4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile
• SMILES: CC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2ccc(C#N)cc2)N(C)C(=O)[C@H]2C[C@H](O)CN2C1=O
• InChI: InChI=1S/C40H51FN8O6/c1-26(2)18-33-39(53)49-24-31(50)21-35(49)40(54)47(3)34(19-27-10-12-28(22-42)13-11-27)38(52)43-16-8-6-4-5-7-9-17-48-23-30(45-46-48)25-55-36-20-29(41)14-15-32(36)37(51)44-33/h10-15,20,23,26,31,33-35,50H,4-9,16-19,21,24-25H2,1-3H3,(H,43,52)(H,44,51)/t31-,33+,34-,35+/m0/s1
• InChIKey: QJUWGQNCBYKQBA-XQKDBAOLSA-N
• XLogP: 3.51
• TPSA: 182.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.90
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile?

The IUPAC name of 4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile (CID 134353801) is 4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile is CC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2ccc(C#N)cc2)N(C)C(=O)[C@H]2C[C@H](O)CN2C1=O.

What is the InChIKey of 4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile?

The InChIKey is QJUWGQNCBYKQBA-XQKDBAOLSA-N. The full InChI is InChI=1S/C40H51FN8O6/c1-26(2)18-33-39(53)49-24-31(50)21-35(49)40(54)47(3)34(19-27-10-12-28(22-42)13-11-27)38(52)43-16-8-6-4-5-7-9-17-48-23-30(45-46-48)25-55-36-20-29(41)14-15-32(36)37(51)44-33/h10-15,20,23,26,31,33-35,50H,4-9,16-19,21,24-25H2,1-3H3,(H,43,52)(H,44,51)/t31-,33+,34-,35+/m0/s1.

What are the key properties of 4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile?

4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile has a molecular weight of 758.90 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile is sourced from PubChem (CID 134353801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).