[(1S,14S)-7-(4-fluorophenyl)-20-hydroxy-17-[hydroxy(2-hydroxyethylsulfanyl)methyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate

C35H45FN2O6S — CID 153256352

About [(1S,14S)-7-(4-fluorophenyl)-20-hydroxy-17-[hydroxy(2-hydroxyethylsulfanyl)methyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate

[(1S,14S)-7-(4-fluorophenyl)-20-hydroxy-17-[hydroxy(2-hydroxyethylsulfanyl)methyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate (PubChem CID 153256352) has the molecular formula C35H45FN2O6S and a molecular weight of 640.82 g/mol. Its IUPAC name is [(1S,14S)-7-(4-fluorophenyl)-20-hydroxy-17-[hydroxy(2-hydroxyethylsulfanyl)methyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate.

Molecular Properties

• Compound Name: [(1S,14S)-7-(4-fluorophenyl)-20-hydroxy-17-[hydroxy(2-hydroxyethylsulfanyl)methyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate
• PubChem CID: 153256352
• Molecular Formula: C35H45FN2O6S
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.30
• IUPAC Name: [(1S,14S)-7-(4-fluorophenyl)-20-hydroxy-17-[hydroxy(2-hydroxyethylsulfanyl)methyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate
• SMILES: CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1[C@@H]2C(O)CC2(C)[C@H]1CCC2(OC(=O)C1CCOCC1)C(O)SCCO
• InChI: InChI=1S/C35H45FN2O6S/c1-33-18-22-20-37-38(25-6-4-24(36)5-7-25)28(22)17-23(33)3-8-26-27-9-12-35(32(42)45-16-13-39,34(27,2)19-29(40)30(26)33)44-31(41)21-10-14-43-15-11-21/h4-7,17,20-21,26-27,29-30,32,39-40,42H,3,8-16,18-19H2,1-2H3/t26?,27-,29?,30+,32?,33?,34?,35?/m0/s1
• InChIKey: WUIMLJKSKKHAKS-RUKIOADNSA-N
• XLogP: 4.92
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,14S)-7-(4-fluorophenyl)-20-hydroxy-17-[hydroxy(2-hydroxyethylsulfanyl)methyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate (CID 153256352) is [(1S,14S)-7-(4-fluorophenyl)-20-hydroxy-17-[hydroxy(2-hydroxyethylsulfanyl)methyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate.

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

The canonical SMILES for [(1S,14S)-7-(4-fluorophenyl)-20-hydroxy-17-[hydroxy(2-hydroxyethylsulfanyl)methyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1[C@@H]2C(O)CC2(C)[C@H]1CCC2(OC(=O)C1CCOCC1)C(O)SCCO.

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

The InChIKey is WUIMLJKSKKHAKS-RUKIOADNSA-N. The full InChI is InChI=1S/C35H45FN2O6S/c1-33-18-22-20-37-38(25-6-4-24(36)5-7-25)28(22)17-23(33)3-8-26-27-9-12-35(32(42)45-16-13-39,34(27,2)19-29(40)30(26)33)44-31(41)21-10-14-43-15-11-21/h4-7,17,20-21,26-27,29-30,32,39-40,42H,3,8-16,18-19H2,1-2H3/t26?,27-,29?,30+,32?,33?,34?,35?/m0/s1.

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

[(1S,14S)-7-(4-fluorophenyl)-20-hydroxy-17-[hydroxy(2-hydroxyethylsulfanyl)methyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate has a molecular weight of 640.82 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,14S)-7-(4-fluorophenyl)-20-hydroxy-17-[hydroxy(2-hydroxyethylsulfanyl)methyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate is sourced from PubChem (CID 153256352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).