(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid

C31H32F2N4O5S — CID 59526535

About (1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid

(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (PubChem CID 59526535) has the molecular formula C31H32F2N4O5S and a molecular weight of 610.68 g/mol. Its IUPAC name is (1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid.

Molecular Properties

• Compound Name: (1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
• PubChem CID: 59526535
• Molecular Formula: C31H32F2N4O5S
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.21
• IUPAC Name: (1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
• SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1cocn1)C(=O)S
• InChI: InChI=1S/C31H32F2N4O5S/c1-16-8-21-20-6-4-18-9-23-17(12-36-37(23)19-5-7-25(32)34-13-19)10-28(18,2)30(20,33)24(38)11-29(21,3)31(16,27(40)43)42-26(39)22-14-41-15-35-22/h5,7,9,12-16,20-21,24,38H,4,6,8,10-11H2,1-3H3,(H,40,43)/t16-,20+,21+,24+,28+,29+,30+,31+/m1/s1
• InChIKey: ASPRNIIXNRQHKP-KLYWIJPDSA-N
• XLogP: 4.94
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?

The IUPAC name of (1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (CID 59526535) is (1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid.

What is the SMILES notation for (1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?

The canonical SMILES for (1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid is C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1cocn1)C(=O)S.

What is the InChIKey of (1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?

The InChIKey is ASPRNIIXNRQHKP-KLYWIJPDSA-N. The full InChI is InChI=1S/C31H32F2N4O5S/c1-16-8-21-20-6-4-18-9-23-17(12-36-37(23)19-5-7-25(32)34-13-19)10-28(18,2)30(20,33)24(38)11-29(21,3)31(16,27(40)43)42-26(39)22-14-41-15-35-22/h5,7,9,12-16,20-21,24,38H,4,6,8,10-11H2,1-3H3,(H,40,43)/t16-,20+,21+,24+,28+,29+,30+,31+/m1/s1.

What are the key properties of (1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?

(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid has a molecular weight of 610.68 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,16,18-trimethyl-17-(1,3-oxazole-4-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid is sourced from PubChem (CID 59526535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).