N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

C45H54F3NO7 — CID 3432638

IUPACN-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(CC(=O)N(CC2CCCO2)CC2(O)CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)cc1OC
InChIInChI=1S/C45H54F3NO7/c1-29-8-6-19-43(2)38(36-16-13-30(22-34(50)15-12-29)23-37(36)42(52)32-9-5-10-33(26-32)45(46,47)48)18-20-44(43,53)28-49(27-35-11-7-21-56-35)41(51)25-31-14-17-39(54-3)40(24-31)55-4/h5,8-10,13-14,16-17,23-24,26,34-35,38,50,53H,6-7,11-12,15,18-22,25,27-28H2,1-4H3
InChIKeyVTGBQPHWGPDRDP-UHFFFAOYSA-N
MW777.92 g/mol
LogP8.24
Rot. Bonds10

About N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3432638) 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3432638
Molecular FormulaC45H54F3NO7
Molecular Weight777.92 g/mol
Exact Mass777.39
IUPAC NameN-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(CC(=O)N(CC2CCCO2)CC2(O)CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)cc1OC
InChIInChI=1S/C45H54F3NO7/c1-29-8-6-19-43(2)38(36-16-13-30(22-34(50)15-12-29)23-37(36)42(52)32-9-5-10-33(26-32)45(46,47)48)18-20-44(43,53)28-49(27-35-11-7-21-56-35)41(51)25-31-14-17-39(54-3)40(24-31)55-4/h5,8-10,13-14,16-17,23-24,26,34-35,38,50,53H,6-7,11-12,15,18-22,25,27-28H2,1-4H3
InChIKeyVTGBQPHWGPDRDP-UHFFFAOYSA-N
XLogP8.24
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 ≤ 58.24
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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-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-hexylacetamide
CID 69917472
2-(3,4-dimethoxyphenyl)-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-hexylacetamide
CID 69917474
2-(3,4-dimethoxyphenyl)-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-hexylacetamide
CID 69917796
2-(3,4-dimethoxyphenyl)-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-hexylacetamide
CID 69917798
2-(3,4-dimethoxyphenyl)-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-hexylacetamide
CID 69917888
2-(3,4-dimethoxyphenyl)-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-hexylacetamide
CID 69917889
2-(3,4-dimethoxyphenyl)-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)acetamide
CID 69917890
2-(3,4-dimethoxyphenyl)-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)acetamide
CID 69917891
2-(3,4-dimethoxyphenyl)-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-(2-methoxyethyl)acetamide
CID 69918627
2-(3,4-dimethoxyphenyl)-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-(2-methoxyethyl)acetamide
CID 69918628
2-(3,4-dimethoxyphenyl)-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-(2-methoxyethyl)acetamide
CID 69964794
2-(3,4-dimethoxyphenyl)-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-(2-methoxyethyl)acetamide
CID 69965012

Frequently Asked Questions

What is the IUPAC name of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3432638) is N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(CC(=O)N(CC2CCCO2)CC2(O)CCC3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC(C)=CCCC32C)cc1OC.
What is the InChIKey of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is VTGBQPHWGPDRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54F3NO7/c1-29-8-6-19-43(2)38(36-16-13-30(22-34(50)15-12-29)23-37(36)42(52)32-9-5-10-33(26-32)45(46,47)48)18-20-44(43,53)28-49(27-35-11-7-21-56-35)41(51)25-31-14-17-39(54-3)40(24-31)55-4/h5,8-10,13-14,16-17,23-24,26,34-35,38,50,53H,6-7,11-12,15,18-22,25,27-28H2,1-4H3.
What are the key properties of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 777.92 g/mol, XLogP of 8.24, 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3432638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).