(13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid

C32H33FN2O4S2 — CID 163560665

About (13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid

(13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-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 163560665) has the molecular formula C32H33FN2O4S2 and a molecular weight of 592.76 g/mol. Its IUPAC name is (13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-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: (13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-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: 163560665
• Molecular Formula: C32H33FN2O4S2
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.19
• IUPAC Name: (13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
• SMILES: CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1C2C(O)CC2(C)C1CC[C@]2(OC(=O)c1cccs1)C(=O)S
• InChI: InChI=1S/C32H33FN2O4S2/c1-30-15-18-17-34-35(21-8-6-20(33)7-9-21)24(18)14-19(30)5-10-22-23-11-12-32(29(38)40,31(23,2)16-25(36)27(22)30)39-28(37)26-4-3-13-41-26/h3-4,6-9,13-14,17,22-23,25,27,36H,5,10-12,15-16H2,1-2H3,(H,38,40)/t22-,23?,25?,27?,30?,31?,32-/m0/s1
• InChIKey: FQYBQYOMOOTLLR-ZXJGIERGSA-N
• XLogP: 6.28
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
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 (13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-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 (13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (CID 163560665) is (13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-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 (13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-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 (13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-carbonyloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1C2C(O)CC2(C)C1CC[C@]2(OC(=O)c1cccs1)C(=O)S.

What is the InChIKey of (13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-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 FQYBQYOMOOTLLR-ZXJGIERGSA-N. The full InChI is InChI=1S/C32H33FN2O4S2/c1-30-15-18-17-34-35(21-8-6-20(33)7-9-21)24(18)14-19(30)5-10-22-23-11-12-32(29(38)40,31(23,2)16-25(36)27(22)30)39-28(37)26-4-3-13-41-26/h3-4,6-9,13-14,17,22-23,25,27,36H,5,10-12,15-16H2,1-2H3,(H,38,40)/t22-,23?,25?,27?,30?,31?,32-/m0/s1.

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

(13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-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 592.76 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17R,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(thiophene-2-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 163560665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).