N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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

C45H54F3NO7 — CID 3598160

IUPACN-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)cc1OC
InChIInChI=1S/C45H54F3NO7/c1-40-15-12-31(50)24-42(40)18-19-44(33(25-42)39(52)29-7-5-8-30(23-29)45(46,47)48)36(40)13-16-41(2)37(44)14-17-43(41,53)27-49(26-32-9-6-20-56-32)38(51)22-28-10-11-34(54-3)35(21-28)55-4/h5,7-8,10-11,18-19,21,23,25,31-32,36-37,50,53H,6,9,12-17,20,22,24,26-27H2,1-4H3
InChIKeyZIUXSMAVUJDWMB-UHFFFAOYSA-N
MW777.92 g/mol
LogP7.75
Rot. Bonds10

About N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 3598160) has the molecular formula C45H54F3NO7 and a molecular weight of 777.92 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 CID3598160
Molecular FormulaC45H54F3NO7
Molecular Weight777.92 g/mol
Exact Mass777.39
IUPAC NameN-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)cc1OC
InChIInChI=1S/C45H54F3NO7/c1-40-15-12-31(50)24-42(40)18-19-44(33(25-42)39(52)29-7-5-8-30(23-29)45(46,47)48)36(40)13-16-41(2)37(44)14-17-43(41,53)27-49(26-32-9-6-20-56-32)38(51)22-28-10-11-34(54-3)35(21-28)55-4/h5,7-8,10-11,18-19,21,23,25,31-32,36-37,50,53H,6,9,12-17,20,22,24,26-27H2,1-4H3
InChIKeyZIUXSMAVUJDWMB-UHFFFAOYSA-N
XLogP7.75
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.92
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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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Related Compounds

3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide
CID 15950026
4-[(8R,9S,13S,14S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide
CID 15950108
4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide
CID 66858335
3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide
CID 67432193
4-ethoxy-N-[6-[(7R,8S,9S,11S,13S,14S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-hexylbenzamide
CID 69916362
4-ethoxy-N-[6-[(7R,11S,13S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-hexylbenzamide
CID 69916364
4-ethoxy-N-[4-[(7R,8S,9S,11S,13S,14S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-octylbenzamide
CID 69916388
4-ethoxy-N-[4-[(7R,11S,13S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-octylbenzamide
CID 69916390
4-ethoxy-N-[4-[(7R,8S,9S,11S,13S,14S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide
CID 69916487
4-ethoxy-N-[4-[(7R,11S,13S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butyl]-N-(2-methoxyethyl)benzamide
CID 69916488
4-ethoxy-N-[5-[(7R,8S,9S,11S,13S,14S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-hexylbenzamide
CID 69917364
4-ethoxy-N-[5-[(7R,11S,13S,17S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-hexylbenzamide
CID 69917366

Frequently Asked Questions

What is the IUPAC name of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 3598160) is N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)cc1OC.
What is the InChIKey of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 ZIUXSMAVUJDWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54F3NO7/c1-40-15-12-31(50)24-42(40)18-19-44(33(25-42)39(52)29-7-5-8-30(23-29)45(46,47)48)36(40)13-16-41(2)37(44)14-17-43(41,53)27-49(26-32-9-6-20-56-32)38(51)22-28-10-11-34(54-3)35(21-28)55-4/h5,7-8,10-11,18-19,21,23,25,31-32,36-37,50,53H,6,9,12-17,20,22,24,26-27H2,1-4H3.
What are the key properties of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 777.92 g/mol, XLogP of 7.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 3598160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).