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

C37H51ClFNO6 — CID 3593031

About 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(3-methoxypropyl)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(3-methoxypropyl)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 3593031) has the molecular formula C37H51ClFNO6 and a molecular weight of 660.27 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(3-methoxypropyl)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(3-methoxypropyl)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: 3593031
• Molecular Formula: C37H51ClFNO6
• Molecular Weight: 660.27 g/mol
• Exact Mass: 659.34
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(3-methoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
• SMILES: COCCCN(CC(O)CO)CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C
• InChI: InChI=1S/C37H51ClFNO6/c1-25-7-5-15-36(2)32(14-16-37(36,45)24-40(17-6-18-46-3)22-28(43)23-41)29-13-11-26(19-27(42)12-10-25)20-30(29)35(44)21-31-33(38)8-4-9-34(31)39/h4,7-9,11,13,20,27-28,32,41-43,45H,5-6,10,12,14-19,21-24H2,1-3H3
• InChIKey: ZHMDVZGVECNZHP-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 110.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.27
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(3-methoxypropyl)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(3-methoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (CID 3593031) is 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(3-methoxypropyl)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(3-methoxypropyl)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(3-methoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is COCCCN(CC(O)CO)CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(3-methoxypropyl)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 ZHMDVZGVECNZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51ClFNO6/c1-25-7-5-15-36(2)32(14-16-37(36,45)24-40(17-6-18-46-3)22-28(43)23-41)29-13-11-26(19-27(42)12-10-25)20-30(29)35(44)21-31-33(38)8-4-9-34(31)39/h4,7-9,11,13,20,27-28,32,41-43,45H,5-6,10,12,14-19,21-24H2,1-3H3.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl(3-methoxypropyl)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(3-methoxypropyl)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 660.27 g/mol, XLogP of 5.63, 12 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(3-methoxypropyl)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 3593031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).