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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide

C49H61F2NO6 — CID 3436400

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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide
SMILESCOc1ccc(CC(=O)N(CC2CCC3CC2C3(C)C)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)cc1OC
InChIInChI=1S/C49H61F2NO6/c1-44(2)32-10-8-31(34(44)24-32)27-52(42(54)22-29-7-12-38(57-5)39(21-29)58-6)28-48(56)18-15-41-46(48,4)17-14-40-45(3)16-13-33(53)25-47(45)19-20-49(40,41)35(26-47)43(55)30-9-11-36(50)37(51)23-30/h7,9,11-12,19-21,23,26,31-34,40-41,53,56H,8,10,13-18,22,24-25,27-28H2,1-6H3
InChIKeySUESAKGQTUKGPJ-UHFFFAOYSA-N
MW798.02 g/mol
LogP8.90
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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide (PubChem CID 3436400) has the molecular formula C49H61F2NO6 and a molecular weight of 798.02 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide
PubChem CID3436400
Molecular FormulaC49H61F2NO6
Molecular Weight798.02 g/mol
Exact Mass797.45
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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide
SMILESCOc1ccc(CC(=O)N(CC2CCC3CC2C3(C)C)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)cc1OC
InChIInChI=1S/C49H61F2NO6/c1-44(2)32-10-8-31(34(44)24-32)27-52(42(54)22-29-7-12-38(57-5)39(21-29)58-6)28-48(56)18-15-41-46(48,4)17-14-40-45(3)16-13-33(53)25-47(45)19-20-49(40,41)35(26-47)43(55)30-9-11-36(50)37(51)23-30/h7,9,11-12,19-21,23,26,31-34,40-41,53,56H,8,10,13-18,22,24-25,27-28H2,1-6H3
InChIKeySUESAKGQTUKGPJ-UHFFFAOYSA-N
XLogP8.90
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.02
LogP ≤ 58.90
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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide (CID 3436400) 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide is COc1ccc(CC(=O)N(CC2CCC3CC2C3(C)C)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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide?
The InChIKey is SUESAKGQTUKGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61F2NO6/c1-44(2)32-10-8-31(34(44)24-32)27-52(42(54)22-29-7-12-38(57-5)39(21-29)58-6)28-48(56)18-15-41-46(48,4)17-14-40-45(3)16-13-33(53)25-47(45)19-20-49(40,41)35(26-47)43(55)30-9-11-36(50)37(51)23-30/h7,9,11-12,19-21,23,26,31-34,40-41,53,56H,8,10,13-18,22,24-25,27-28H2,1-6H3.
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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide has a molecular weight of 798.02 g/mol, XLogP of 8.90, 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide is sourced from PubChem (CID 3436400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).