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-(3-methoxypropyl)acetamide

C44H54F3NO7 — CID 3454002

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-(3-methoxypropyl)acetamide
SMILESCOCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC(C)=CCCC21C)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C44H54F3NO7/c1-29-9-7-19-42(2)37(18-20-43(42,52)28-48(21-8-22-53-3)40(50)26-31-14-17-38(54-4)39(25-31)55-5)35-16-13-30(23-34(49)15-12-29)24-36(35)41(51)32-10-6-11-33(27-32)44(45,46)47/h6,9-11,13-14,16-17,24-25,27,34,37,49,52H,7-8,12,15,18-23,26,28H2,1-5H3
InChIKeyLYXZIWWXYNHLOD-UHFFFAOYSA-N
MW765.91 g/mol
LogP8.10
Rot. Bonds12

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-(3-methoxypropyl)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-(3-methoxypropyl)acetamide (PubChem CID 3454002) has the molecular formula C44H54F3NO7 and a molecular weight of 765.91 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-(3-methoxypropyl)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-(3-methoxypropyl)acetamide
PubChem CID3454002
Molecular FormulaC44H54F3NO7
Molecular Weight765.91 g/mol
Exact Mass765.39
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-(3-methoxypropyl)acetamide
SMILESCOCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC(C)=CCCC21C)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C44H54F3NO7/c1-29-9-7-19-42(2)37(18-20-43(42,52)28-48(21-8-22-53-3)40(50)26-31-14-17-38(54-4)39(25-31)55-5)35-16-13-30(23-34(49)15-12-29)24-36(35)41(51)32-10-6-11-33(27-32)44(45,46)47/h6,9-11,13-14,16-17,24-25,27,34,37,49,52H,7-8,12,15,18-23,26,28H2,1-5H3
InChIKeyLYXZIWWXYNHLOD-UHFFFAOYSA-N
XLogP8.10
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.91
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)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
N-(cyclohexylmethyl)-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]acetamide
CID 69917978
N-(cyclohexylmethyl)-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]acetamide
CID 69917983
N-(cyclohexylmethyl)-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]acetamide
CID 69918201
N-(cyclohexylmethyl)-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]acetamide
CID 69918203

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-(3-methoxypropyl)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-(3-methoxypropyl)acetamide (CID 3454002) 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-(3-methoxypropyl)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-(3-methoxypropyl)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-(3-methoxypropyl)acetamide is COCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC(C)=CCCC21C)C(=O)Cc1ccc(OC)c(OC)c1.
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-(3-methoxypropyl)acetamide?
The InChIKey is LYXZIWWXYNHLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54F3NO7/c1-29-9-7-19-42(2)37(18-20-43(42,52)28-48(21-8-22-53-3)40(50)26-31-14-17-38(54-4)39(25-31)55-5)35-16-13-30(23-34(49)15-12-29)24-36(35)41(51)32-10-6-11-33(27-32)44(45,46)47/h6,9-11,13-14,16-17,24-25,27,34,37,49,52H,7-8,12,15,18-23,26,28H2,1-5H3.
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-(3-methoxypropyl)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-(3-methoxypropyl)acetamide has a molecular weight of 765.91 g/mol, XLogP of 8.10, 12 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-(3-methoxypropyl)acetamide is sourced from PubChem (CID 3454002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).