N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide

C47H53ClFNO6 — CID 4245571

IUPACN-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide
SMILESCOc1ccc(CC(=O)N(Cc2ccccc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)cc1OC
InChIInChI=1S/C47H53ClFNO6/c1-43-18-15-32(51)26-45(43)21-22-47(34(27-45)37(52)25-33-35(48)11-8-12-36(33)49)40(43)16-19-44(2)41(47)17-20-46(44,54)29-50(28-30-9-6-5-7-10-30)42(53)24-31-13-14-38(55-3)39(23-31)56-4/h5-14,21-23,27,32,40-41,51,54H,15-20,24-26,28-29H2,1-4H3
InChIKeyBWKBXERYDZIICB-UHFFFAOYSA-N
MW782.39 g/mol
LogP8.47
Rot. Bonds11

About N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide

N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide (PubChem CID 4245571) has the molecular formula C47H53ClFNO6 and a molecular weight of 782.39 g/mol. Its IUPAC name is N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide.

Molecular Properties

Compound NameN-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide
PubChem CID4245571
Molecular FormulaC47H53ClFNO6
Molecular Weight782.39 g/mol
Exact Mass781.35
IUPAC NameN-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide
SMILESCOc1ccc(CC(=O)N(Cc2ccccc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)cc1OC
InChIInChI=1S/C47H53ClFNO6/c1-43-18-15-32(51)26-45(43)21-22-47(34(27-45)37(52)25-33-35(48)11-8-12-36(33)49)40(43)16-19-44(2)41(47)17-20-46(44,54)29-50(28-30-9-6-5-7-10-30)42(53)24-31-13-14-38(55-3)39(23-31)56-4/h5-14,21-23,27,32,40-41,51,54H,15-20,24-26,28-29H2,1-4H3
InChIKeyBWKBXERYDZIICB-UHFFFAOYSA-N
XLogP8.47
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.39
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide?
The IUPAC name of N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide (CID 4245571) is N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide.
What is the SMILES notation for N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide?
The canonical SMILES for N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide is COc1ccc(CC(=O)N(Cc2ccccc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)cc1OC.
What is the InChIKey of N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide?
The InChIKey is BWKBXERYDZIICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53ClFNO6/c1-43-18-15-32(51)26-45(43)21-22-47(34(27-45)37(52)25-33-35(48)11-8-12-36(33)49)40(43)16-19-44(2)41(47)17-20-46(44,54)29-50(28-30-9-6-5-7-10-30)42(53)24-31-13-14-38(55-3)39(23-31)56-4/h5-14,21-23,27,32,40-41,51,54H,15-20,24-26,28-29H2,1-4H3.
What are the key properties of N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide?
N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide has a molecular weight of 782.39 g/mol, XLogP of 8.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)acetamide is sourced from PubChem (CID 4245571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).