[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-7-[3-(4-methoxybutanoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate

C36H45FN2O7S — CID 161274999

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

[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-7-[3-(4-methoxybutanoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate (PubChem CID 161274999) has the molecular formula C36H45FN2O7S and a molecular weight of 668.83 g/mol. Its IUPAC name is [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-7-[3-(4-methoxybutanoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate.

Molecular Properties

• Compound Name: [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-7-[3-(4-methoxybutanoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate
• PubChem CID: 161274999
• Molecular Formula: C36H45FN2O7S
• Molecular Weight: 668.83 g/mol
• Exact Mass: 668.29
• IUPAC Name: [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-7-[3-(4-methoxybutanoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate
• SMILES: COCCCC(=O)c1cccc(-n2ncc3c2C=C2CC[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@]5(OC(=O)COC)C(=O)SCF)[C@@]2(C)C3)c1
• InChI: InChI=1S/C36H45FN2O7S/c1-34-17-23-19-38-39(25-8-5-7-22(15-25)29(40)9-6-14-44-3)28(23)16-24(34)10-11-26-27-12-13-36(33(43)47-21-37,46-31(42)20-45-4)35(27,2)18-30(41)32(26)34/h5,7-8,15-16,19,26-27,30,32,41H,6,9-14,17-18,20-21H2,1-4H3/t26-,27-,30-,32+,34-,35-,36-/m0/s1
• InChIKey: FFGUIGPDEQHIRQ-OOGYAQJXSA-N
• XLogP: 5.75
• TPSA: 116.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.83
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-7-[3-(4-methoxybutanoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate (CID 161274999) is [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-7-[3-(4-methoxybutanoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate.

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

The canonical SMILES for [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-7-[3-(4-methoxybutanoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate is COCCCC(=O)c1cccc(-n2ncc3c2C=C2CC[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@]5(OC(=O)COC)C(=O)SCF)[C@@]2(C)C3)c1.

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

The InChIKey is FFGUIGPDEQHIRQ-OOGYAQJXSA-N. The full InChI is InChI=1S/C36H45FN2O7S/c1-34-17-23-19-38-39(25-8-5-7-22(15-25)29(40)9-6-14-44-3)28(23)16-24(34)10-11-26-27-12-13-36(33(43)47-21-37,46-31(42)20-45-4)35(27,2)18-30(41)32(26)34/h5,7-8,15-16,19,26-27,30,32,41H,6,9-14,17-18,20-21H2,1-4H3/t26-,27-,30-,32+,34-,35-,36-/m0/s1.

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

[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-7-[3-(4-methoxybutanoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate has a molecular weight of 668.83 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-20-hydroxy-7-[3-(4-methoxybutanoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] 2-methoxyacetate is sourced from PubChem (CID 161274999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).