2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

C43H59ClFNO5 — CID 5079092

About 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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 5079092) has the molecular formula C43H59ClFNO5 and a molecular weight of 724.40 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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: 5079092
• Molecular Formula: C43H59ClFNO5
• Molecular Weight: 724.40 g/mol
• Exact Mass: 723.41
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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(CC(O)CO)CC2CCC3CC2C3(C)C)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
• InChI: InChI=1S/C43H59ClFNO5/c1-27-7-6-17-42(4)36(16-18-43(42,51)26-46(24-32(49)25-47)23-29-12-13-30-21-37(29)41(30,2)3)33-15-11-28(19-31(48)14-10-27)20-34(33)40(50)22-35-38(44)8-5-9-39(35)45/h5,7-9,11,15,20,29-32,36-37,47-49,51H,6,10,12-14,16-19,21-26H2,1-4H3
• InChIKey: FYJGCOFGRDFHMM-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 101.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.40
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (CID 5079092) is 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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(CC(O)CO)CC2CCC3CC2C3(C)C)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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 FYJGCOFGRDFHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59ClFNO5/c1-27-7-6-17-42(4)36(16-18-43(42,51)26-46(24-32(49)25-47)23-29-12-13-30-21-37(29)41(30,2)3)33-15-11-28(19-31(48)14-10-27)20-34(33)40(50)22-35-38(44)8-5-9-39(35)45/h5,7-9,11,15,20,29-32,36-37,47-49,51H,6,10,12-14,16-19,21-26H2,1-4H3.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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 724.40 g/mol, XLogP of 7.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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 5079092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).