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

C31H35FN2O5S2 — CID 143784937

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

(1S,2R,13S,14S,18S)-7-(4-fluoro-3-sulfanylcarbonylphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (PubChem CID 143784937) has the molecular formula C31H35FN2O5S2 and a molecular weight of 598.76 g/mol. Its IUPAC name is (1S,2R,13S,14S,18S)-7-(4-fluoro-3-sulfanylcarbonylphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-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: (1S,2R,13S,14S,18S)-7-(4-fluoro-3-sulfanylcarbonylphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
• PubChem CID: 143784937
• Molecular Formula: C31H35FN2O5S2
• Molecular Weight: 598.76 g/mol
• Exact Mass: 598.20
• IUPAC Name: (1S,2R,13S,14S,18S)-7-(4-fluoro-3-sulfanylcarbonylphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
• SMILES: CCC(=O)OC1(C(=O)S)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)c(C(=O)S)c5)C[C@]4(C)[C@H]3C(O)C[C@@]21C
• InChI: InChI=1S/C31H35FN2O5S2/c1-4-25(36)39-31(28(38)41)10-9-21-19-7-5-17-11-23-16(13-29(17,2)26(19)24(35)14-30(21,31)3)15-33-34(23)18-6-8-22(32)20(12-18)27(37)40/h6,8,11-12,15,19,21,24,26,35H,4-5,7,9-10,13-14H2,1-3H3,(H,37,40)(H,38,41)/t19-,21-,24?,26+,29-,30-,31?/m0/s1
• InChIKey: OZUAAFSWEGVJIT-QPJREULNSA-N
• XLogP: 5.38
• TPSA: 98.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.76
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,18S)-7-(4-fluoro-3-sulfanylcarbonylphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-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 (1S,2R,13S,14S,18S)-7-(4-fluoro-3-sulfanylcarbonylphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (CID 143784937) is (1S,2R,13S,14S,18S)-7-(4-fluoro-3-sulfanylcarbonylphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-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 (1S,2R,13S,14S,18S)-7-(4-fluoro-3-sulfanylcarbonylphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-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 (1S,2R,13S,14S,18S)-7-(4-fluoro-3-sulfanylcarbonylphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid is CCC(=O)OC1(C(=O)S)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)c(C(=O)S)c5)C[C@]4(C)[C@H]3C(O)C[C@@]21C.

What is the InChIKey of (1S,2R,13S,14S,18S)-7-(4-fluoro-3-sulfanylcarbonylphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-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 OZUAAFSWEGVJIT-QPJREULNSA-N. The full InChI is InChI=1S/C31H35FN2O5S2/c1-4-25(36)39-31(28(38)41)10-9-21-19-7-5-17-11-23-16(13-29(17,2)26(19)24(35)14-30(21,31)3)15-33-34(23)18-6-8-22(32)20(12-18)27(37)40/h6,8,11-12,15,19,21,24,26,35H,4-5,7,9-10,13-14H2,1-3H3,(H,37,40)(H,38,41)/t19-,21-,24?,26+,29-,30-,31?/m0/s1.

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

(1S,2R,13S,14S,18S)-7-(4-fluoro-3-sulfanylcarbonylphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-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 598.76 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,13S,14S,18S)-7-(4-fluoro-3-sulfanylcarbonylphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-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 143784937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).