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

C46H55ClFNO5S — CID 3668873

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

2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (PubChem CID 3668873) has the molecular formula C46H55ClFNO5S and a molecular weight of 788.47 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-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-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
• PubChem CID: 3668873
• Molecular Formula: C46H55ClFNO5S
• Molecular Weight: 788.47 g/mol
• Exact Mass: 787.35
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-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)COCc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
• InChI: InChI=1S/C46H55ClFNO5S/c1-32-9-7-21-45(2)41(38-18-16-34(25-35(50)17-15-32)26-39(38)44(52)27-40-42(47)13-6-14-43(40)48)19-22-46(45,53)31-49(23-20-37-12-8-24-55-37)28-36(51)30-54-29-33-10-4-3-5-11-33/h3-6,8-14,16,18,24,26,35-36,41,50-51,53H,7,15,17,19-23,25,27-31H2,1-2H3
• InChIKey: CJMHIOILIHZLMX-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.47
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
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-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-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-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (CID 3668873) is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-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-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-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-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-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)COCc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.

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

The InChIKey is CJMHIOILIHZLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClFNO5S/c1-32-9-7-21-45(2)41(38-18-16-34(25-35(50)17-15-32)26-39(38)44(52)27-40-42(47)13-6-14-43(40)48)19-22-46(45,53)31-49(23-20-37-12-8-24-55-37)28-36(51)30-54-29-33-10-4-3-5-11-33/h3-6,8-14,16,18,24,26,35-36,41,50-51,53H,7,15,17,19-23,25,27-31H2,1-2H3.

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

2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone has a molecular weight of 788.47 g/mol, XLogP of 9.13, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is sourced from PubChem (CID 3668873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).