[(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate

C34H35FN4O5S — CID 46935789

About [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate

[(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate (PubChem CID 46935789) has the molecular formula C34H35FN4O5S and a molecular weight of 630.74 g/mol. Its IUPAC name is [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
• PubChem CID: 46935789
• Molecular Formula: C34H35FN4O5S
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.23
• IUPAC Name: [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
• SMILES: C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(OC(=O)c2ccco2)C(=O)SCC#N)[C@@]2(C)Cc3cnn(-c4ccc(F)nc4)c3C=C12
• InChI: InChI=1S/C34H35FN4O5S/c1-19-13-22-23-8-9-34(31(42)45-12-10-36,44-30(41)27-5-4-11-43-27)33(23,3)16-26(40)29(22)32(2)15-20-17-38-39(25(20)14-24(19)32)21-6-7-28(35)37-18-21/h4-7,11,14,17-19,22-23,26,29,40H,8-9,12-13,15-16H2,1-3H3/t19-,22-,23-,26-,29+,32-,33-,34-/m0/s1
• InChIKey: SHULNUPDRDPZOF-OAHNSOHKSA-N
• XLogP: 5.78
• TPSA: 131.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

The IUPAC name of [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate (CID 46935789) is [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate.

What is the SMILES notation for [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

The canonical SMILES for [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate is C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(OC(=O)c2ccco2)C(=O)SCC#N)[C@@]2(C)Cc3cnn(-c4ccc(F)nc4)c3C=C12.

What is the InChIKey of [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

The InChIKey is SHULNUPDRDPZOF-OAHNSOHKSA-N. The full InChI is InChI=1S/C34H35FN4O5S/c1-19-13-22-23-8-9-34(31(42)45-12-10-36,44-30(41)27-5-4-11-43-27)33(23,3)16-26(40)29(22)32(2)15-20-17-38-39(25(20)14-24(19)32)21-6-7-28(35)37-18-21/h4-7,11,14,17-19,22-23,26,29,40H,8-9,12-13,15-16H2,1-3H3/t19-,22-,23-,26-,29+,32-,33-,34-/m0/s1.

What are the key properties of [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate?

[(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate has a molecular weight of 630.74 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,11S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate is sourced from PubChem (CID 46935789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).