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-propylacetamide

C42H51F2NO6 — CID 3281673

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-propylacetamide
SMILESCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C42H51F2NO6/c1-6-19-45(36(47)21-26-7-10-32(50-4)33(20-26)51-5)25-41(49)16-13-35-39(41,3)15-12-34-38(2)14-11-28(46)23-40(38)17-18-42(34,35)29(24-40)37(48)27-8-9-30(43)31(44)22-27/h7-10,17-18,20,22,24,28,34-35,46,49H,6,11-16,19,21,23,25H2,1-5H3
InChIKeyMYTLMLVKIQVQPM-UHFFFAOYSA-N
MW703.87 g/mol
LogP7.24
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-propylacetamide

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-propylacetamide (PubChem CID 3281673) has the molecular formula C42H51F2NO6 and a molecular weight of 703.87 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-propylacetamide.

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-propylacetamide
PubChem CID3281673
Molecular FormulaC42H51F2NO6
Molecular Weight703.87 g/mol
Exact Mass703.37
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-propylacetamide
SMILESCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C42H51F2NO6/c1-6-19-45(36(47)21-26-7-10-32(50-4)33(20-26)51-5)25-41(49)16-13-35-39(41,3)15-12-34-38(2)14-11-28(46)23-40(38)17-18-42(34,35)29(24-40)37(48)27-8-9-30(43)31(44)22-27/h7-10,17-18,20,22,24,28,34-35,46,49H,6,11-16,19,21,23,25H2,1-5H3
InChIKeyMYTLMLVKIQVQPM-UHFFFAOYSA-N
XLogP7.24
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.87
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-propylacetamide 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-propylacetamide?
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-propylacetamide (CID 3281673) 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-propylacetamide.
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-propylacetamide?
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-propylacetamide is CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)Cc1ccc(OC)c(OC)c1.
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-propylacetamide?
The InChIKey is MYTLMLVKIQVQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F2NO6/c1-6-19-45(36(47)21-26-7-10-32(50-4)33(20-26)51-5)25-41(49)16-13-35-39(41,3)15-12-34-38(2)14-11-28(46)23-40(38)17-18-42(34,35)29(24-40)37(48)27-8-9-30(43)31(44)22-27/h7-10,17-18,20,22,24,28,34-35,46,49H,6,11-16,19,21,23,25H2,1-5H3.
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-propylacetamide?
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-propylacetamide has a molecular weight of 703.87 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-propylacetamide is sourced from PubChem (CID 3281673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).