2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

C47H53ClFNO4 — CID 4581425

About 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]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(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (PubChem CID 4581425) has the molecular formula C47H53ClFNO4 and a molecular weight of 750.40 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]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(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
• PubChem CID: 4581425
• Molecular Formula: C47H53ClFNO4
• Molecular Weight: 750.40 g/mol
• Exact Mass: 749.36
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]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)CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
• InChI: InChI=1S/C47H53ClFNO4/c1-32-12-10-25-45(2)40(37-23-21-33(28-36(51)22-20-32)29-38(37)43(52)30-39-41(48)17-9-18-42(39)49)24-26-46(45,53)31-50-27-11-19-44(50)47(54,34-13-5-3-6-14-34)35-15-7-4-8-16-35/h3-9,12-18,21,23,29,36,40,44,51,53-54H,10-11,19-20,22,24-28,30-31H2,1-2H3
• InChIKey: XMBOSVHQNQHYSE-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.40
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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(diphenyl)methyl]pyrrolidin-1-yl]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(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (CID 4581425) is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]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(diphenyl)methyl]pyrrolidin-1-yl]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(diphenyl)methyl]pyrrolidin-1-yl]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)CN2CCCC2C(O)(c2ccccc2)c2ccccc2)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(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?

The InChIKey is XMBOSVHQNQHYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53ClFNO4/c1-32-12-10-25-45(2)40(37-23-21-33(28-36(51)22-20-32)29-38(37)43(52)30-39-41(48)17-9-18-42(39)49)24-26-46(45,53)31-50-27-11-19-44(50)47(54,34-13-5-3-6-14-34)35-15-7-4-8-16-35/h3-9,12-18,21,23,29,36,40,44,51,53-54H,10-11,19-20,22,24-28,30-31H2,1-2H3.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]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(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone has a molecular weight of 750.40 g/mol, XLogP of 9.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is sourced from PubChem (CID 4581425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).