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

C50H63ClFNO6 — CID 3509521

IUPACN-[[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide
SMILESCOc1ccc(CC(=O)N(CC2CCC3CC2C3(C)C)CC2(O)CCC3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC(C)=CCCC32C)cc1OC
InChIInChI=1S/C50H63ClFNO6/c1-31-9-8-21-49(4)40(37-18-13-32(23-36(54)17-12-31)24-38(37)44(55)28-39-42(51)10-7-11-43(39)52)20-22-50(49,57)30-53(29-34-15-16-35-27-41(34)48(35,2)3)47(56)26-33-14-19-45(58-5)46(25-33)59-6/h7,9-11,13-14,18-19,24-25,34-36,40-41,54,57H,8,12,15-17,20-23,26-30H2,1-6H3
InChIKeyKPGAERAGVNXZDV-UHFFFAOYSA-N
MW828.51 g/mol
LogP10.10
Rot. Bonds11

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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide (PubChem CID 3509521) has the molecular formula C50H63ClFNO6 and a molecular weight of 828.51 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide.

Molecular Properties

Compound NameN-[[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide
PubChem CID3509521
Molecular FormulaC50H63ClFNO6
Molecular Weight828.51 g/mol
Exact Mass827.43
IUPAC NameN-[[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide
SMILESCOc1ccc(CC(=O)N(CC2CCC3CC2C3(C)C)CC2(O)CCC3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC(C)=CCCC32C)cc1OC
InChIInChI=1S/C50H63ClFNO6/c1-31-9-8-21-49(4)40(37-18-13-32(23-36(54)17-12-31)24-38(37)44(55)28-39-42(51)10-7-11-43(39)52)20-22-50(49,57)30-53(29-34-15-16-35-27-41(34)48(35,2)3)47(56)26-33-14-19-45(58-5)46(25-33)59-6/h7,9-11,13-14,18-19,24-25,34-36,40-41,54,57H,8,12,15-17,20-23,26-30H2,1-6H3
InChIKeyKPGAERAGVNXZDV-UHFFFAOYSA-N
XLogP10.10
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.51
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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-[(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-[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide (CID 3509521) 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide is COc1ccc(CC(=O)N(CC2CCC3CC2C3(C)C)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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide?
The InChIKey is KPGAERAGVNXZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63ClFNO6/c1-31-9-8-21-49(4)40(37-18-13-32(23-36(54)17-12-31)24-38(37)44(55)28-39-42(51)10-7-11-43(39)52)20-22-50(49,57)30-53(29-34-15-16-35-27-41(34)48(35,2)3)47(56)26-33-14-19-45(58-5)46(25-33)59-6/h7,9-11,13-14,18-19,24-25,34-36,40-41,54,57H,8,12,15-17,20-23,26-30H2,1-6H3.
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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide has a molecular weight of 828.51 g/mol, XLogP of 10.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]acetamide is sourced from PubChem (CID 3509521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).