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

C51H57ClFNO5 — CID 3553620

About 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)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)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (PubChem CID 3553620) has the molecular formula C51H57ClFNO5 and a molecular weight of 818.47 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)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)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
• PubChem CID: 3553620
• Molecular Formula: C51H57ClFNO5
• Molecular Weight: 818.47 g/mol
• Exact Mass: 817.39
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)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(Cc2cccc3ccccc23)CC(O)COCc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
• InChI: InChI=1S/C51H57ClFNO5/c1-35-11-10-25-50(2)46(43-23-21-37(27-40(55)22-20-35)28-44(43)49(57)29-45-47(52)18-9-19-48(45)53)24-26-51(50,58)34-54(30-39-16-8-15-38-14-6-7-17-42(38)39)31-41(56)33-59-32-36-12-4-3-5-13-36/h3-9,11-19,21,23,28,40-41,46,55-56,58H,10,20,22,24-27,29-34H2,1-2H3
• InChIKey: WIZAGHXQPAPRNC-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.47
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	3
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-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)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)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (CID 3553620) is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)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)-(naphthalen-1-ylmethyl)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)-(naphthalen-1-ylmethyl)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(Cc2cccc3ccccc23)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)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?

The InChIKey is WIZAGHXQPAPRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57ClFNO5/c1-35-11-10-25-50(2)46(43-23-21-37(27-40(55)22-20-35)28-44(43)49(57)29-45-47(52)18-9-19-48(45)53)24-26-51(50,58)34-54(30-39-16-8-15-38-14-6-7-17-42(38)39)31-41(56)33-59-32-36-12-4-3-5-13-36/h3-9,11-19,21,23,28,40-41,46,55-56,58H,10,20,22,24-27,29-34H2,1-2H3.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)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)-(naphthalen-1-ylmethyl)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 818.47 g/mol, XLogP of 10.18, 13 rotatable bonds, 3 hydrogen bond donors, and 6 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)-(naphthalen-1-ylmethyl)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 3553620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).