N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

C44H53F2NO7 — CID 3598158

IUPACN-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(CC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)cc1OC
InChIInChI=1S/C44H53F2NO7/c1-40-14-11-29(48)23-42(40)17-18-44(31(24-42)39(50)28-8-9-32(45)33(46)22-28)36(40)12-15-41(2)37(44)13-16-43(41,51)26-47(25-30-6-5-19-54-30)38(49)21-27-7-10-34(52-3)35(20-27)53-4/h7-10,17-18,20,22,24,29-30,36-37,48,51H,5-6,11-16,19,21,23,25-26H2,1-4H3
InChIKeyXAHQGFPATMDNDZ-UHFFFAOYSA-N
MW745.90 g/mol
LogP7.01
Rot. Bonds10

About N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3598158) has the molecular formula C44H53F2NO7 and a molecular weight of 745.90 g/mol. Its IUPAC name is N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3598158
Molecular FormulaC44H53F2NO7
Molecular Weight745.90 g/mol
Exact Mass745.38
IUPAC NameN-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(CC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)cc1OC
InChIInChI=1S/C44H53F2NO7/c1-40-14-11-29(48)23-42(40)17-18-44(31(24-42)39(50)28-8-9-32(45)33(46)22-28)36(40)12-15-41(2)37(44)13-16-43(41,51)26-47(25-30-6-5-19-54-30)38(49)21-27-7-10-34(52-3)35(20-27)53-4/h7-10,17-18,20,22,24,29-30,36-37,48,51H,5-6,11-16,19,21,23,25-26H2,1-4H3
InChIKeyXAHQGFPATMDNDZ-UHFFFAOYSA-N
XLogP7.01
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.90
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3598158) is N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(CC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)cc1OC.
What is the InChIKey of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is XAHQGFPATMDNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53F2NO7/c1-40-14-11-29(48)23-42(40)17-18-44(31(24-42)39(50)28-8-9-32(45)33(46)22-28)36(40)12-15-41(2)37(44)13-16-43(41,51)26-47(25-30-6-5-19-54-30)38(49)21-27-7-10-34(52-3)35(20-27)53-4/h7-10,17-18,20,22,24,29-30,36-37,48,51H,5-6,11-16,19,21,23,25-26H2,1-4H3.
What are the key properties of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 745.90 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3598158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).