2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

C39H49ClFNO5S — CID 4052695

About 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (PubChem CID 4052695) has the molecular formula C39H49ClFNO5S and a molecular weight of 698.34 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone.

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
• PubChem CID: 4052695
• Molecular Formula: C39H49ClFNO5S
• Molecular Weight: 698.34 g/mol
• Exact Mass: 697.30
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)CC(O)CO)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
• InChI: InChI=1S/C39H49ClFNO5S/c1-26-6-4-16-38(2)34(14-17-39(38,47)25-42(23-29(45)24-43)18-15-30-7-5-19-48-30)31-13-11-27(20-28(44)12-10-26)21-32(31)37(46)22-33-35(40)8-3-9-36(33)41/h3,5-9,11,13,19,21,28-29,34,43-45,47H,4,10,12,14-18,20,22-25H2,1-2H3
• InChIKey: ZHGMUDDUBMGSEX-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 101.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.34
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (CID 4052695) is 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone.

What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)CC(O)CO)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?

The InChIKey is ZHGMUDDUBMGSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49ClFNO5S/c1-26-6-4-16-38(2)34(14-17-39(38,47)25-42(23-29(45)24-43)18-15-30-7-5-19-48-30)31-13-11-27(20-28(44)12-10-26)21-32(31)37(46)22-33-35(40)8-3-9-36(33)41/h3,5-9,11,13,19,21,28-29,34,43-45,47H,4,10,12,14-18,20,22-25H2,1-2H3.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?

2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone has a molecular weight of 698.34 g/mol, XLogP of 6.90, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is sourced from PubChem (CID 4052695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).