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

C32H35FN2O4S — CID 89196036

About (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-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,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (PubChem CID 89196036) has the molecular formula C32H35FN2O4S and a molecular weight of 562.71 g/mol. Its IUPAC name is (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-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,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
• PubChem CID: 89196036
• Molecular Formula: C32H35FN2O4S
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.23
• IUPAC Name: (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
• SMILES: Cc1ccoc1O[C@]1(C(=O)S)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C32H35FN2O4S/c1-18-11-13-38-28(18)39-32(29(37)40)12-10-24-23-9-4-20-14-25-19(17-34-35(25)22-7-5-21(33)6-8-22)15-30(20,2)27(23)26(36)16-31(24,32)3/h5-8,11,13-14,17,23-24,26-27,36H,4,9-10,12,15-16H2,1-3H3,(H,37,40)/t23-,24-,26-,27+,30-,31-,32-/m0/s1
• InChIKey: BPYCMOIGFYFOCE-KKXQQNDDSA-N
• XLogP: 6.34
• TPSA: 77.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-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,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (CID 89196036) is (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-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,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-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,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid is Cc1ccoc1O[C@]1(C(=O)S)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-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 BPYCMOIGFYFOCE-KKXQQNDDSA-N. The full InChI is InChI=1S/C32H35FN2O4S/c1-18-11-13-38-28(18)39-32(29(37)40)12-10-24-23-9-4-20-14-25-19(17-34-35(25)22-7-5-21(33)6-8-22)15-30(20,2)27(23)26(36)16-31(24,32)3/h5-8,11,13-14,17,23-24,26-27,36H,4,9-10,12,15-16H2,1-3H3,(H,37,40)/t23-,24-,26-,27+,30-,31-,32-/m0/s1.

What are the key properties of (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-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,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-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 562.71 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-17-(3-methylfuran-2-yl)oxy-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 89196036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).