[(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate

C33H36FN3O6S — CID 88584900

About [(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate

[(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate (PubChem CID 88584900) has the molecular formula C33H36FN3O6S and a molecular weight of 621.73 g/mol. Its IUPAC name is [(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate
• PubChem CID: 88584900
• Molecular Formula: C33H36FN3O6S
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.23
• IUPAC Name: [(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate
• SMILES: CC12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@@H]1CC[C@@]2(OC(=O)c1cocn1)C(=O)SCCO
• InChI: InChI=1S/C33H36FN3O6S/c1-31-14-19-16-36-37(22-6-4-21(34)5-7-22)26(19)13-20(31)3-8-23-24-9-10-33(30(41)44-12-11-38,32(24,2)15-27(39)28(23)31)43-29(40)25-17-42-18-35-25/h4-7,13,16-18,23-24,27-28,38-39H,3,8-12,14-15H2,1-2H3/t23-,24-,27-,28+,31-,32?,33+/m0/s1
• InChIKey: GPSSKZPDHPJWHX-BRSWGJJLSA-N
• XLogP: 5.00
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate?

The IUPAC name of [(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate (CID 88584900) is [(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate.

What is the SMILES notation for [(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate?

The canonical SMILES for [(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate is CC12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@@]43C)[C@@H]1CC[C@@]2(OC(=O)c1cocn1)C(=O)SCCO.

What is the InChIKey of [(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate?

The InChIKey is GPSSKZPDHPJWHX-BRSWGJJLSA-N. The full InChI is InChI=1S/C33H36FN3O6S/c1-31-14-19-16-36-37(22-6-4-21(34)5-7-22)26(19)13-20(31)3-8-23-24-9-10-33(30(41)44-12-11-38,32(24,2)15-27(39)28(23)31)43-29(40)25-17-42-18-35-25/h4-7,13,16-18,23-24,27-28,38-39H,3,8-12,14-15H2,1-2H3/t23-,24-,27-,28+,31-,32?,33+/m0/s1.

What are the key properties of [(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate?

[(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate has a molecular weight of 621.73 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,13S,14S,17S,20S)-7-(4-fluorophenyl)-20-hydroxy-17-(2-hydroxyethylsulfanylcarbonyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 1,3-oxazole-4-carboxylate is sourced from PubChem (CID 88584900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).