N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

C45H55ClFNO7 — CID 3483079

About N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3483079) has the molecular formula C45H55ClFNO7 and a molecular weight of 776.39 g/mol. Its IUPAC name is N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3483079
• Molecular Formula: C45H55ClFNO7
• Molecular Weight: 776.39 g/mol
• Exact Mass: 775.37
• IUPAC Name: N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: COc1ccc(CC(=O)N(CC2CCCO2)CC2(O)CCC3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC(C)=CCCC32C)cc1OC
• InChI: InChI=1S/C45H55ClFNO7/c1-29-8-6-19-44(2)37(34-16-13-30(22-32(49)15-12-29)23-35(34)40(50)26-36-38(46)10-5-11-39(36)47)18-20-45(44,52)28-48(27-33-9-7-21-55-33)43(51)25-31-14-17-41(53-3)42(24-31)54-4/h5,8,10-11,13-14,16-17,23-24,32-33,37,49,52H,6-7,9,12,15,18-22,25-28H2,1-4H3
• InChIKey: NMHTZFWTQNJGJE-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.39
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
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 N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3483079) is N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(CC(=O)N(CC2CCCO2)CC2(O)CCC3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC(C)=CCCC32C)cc1OC.

What is the InChIKey of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is NMHTZFWTQNJGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55ClFNO7/c1-29-8-6-19-44(2)37(34-16-13-30(22-32(49)15-12-29)23-35(34)40(50)26-36-38(46)10-5-11-39(36)47)18-20-45(44,52)28-48(27-33-9-7-21-55-33)43(51)25-31-14-17-41(53-3)42(24-31)54-4/h5,8,10-11,13-14,16-17,23-24,32-33,37,49,52H,6-7,9,12,15,18-22,25-28H2,1-4H3.

What are the key properties of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?

N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 776.39 g/mol, XLogP of 8.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3483079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).