N-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide

C43H53F2NO7 — CID 3347940

IUPACN-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide
SMILESCOCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C43H53F2NO7/c1-28-8-6-18-42(2)35(33-14-10-29(22-32(47)13-9-28)23-34(33)41(49)31-12-15-36(44)37(45)26-31)17-19-43(42,50)27-46(20-7-21-51-3)40(48)25-30-11-16-38(52-4)39(24-30)53-5/h8,10-12,14-16,23-24,26,32,35,47,50H,6-7,9,13,17-22,25,27H2,1-5H3
InChIKeyVKLPSOAQUUPARK-UHFFFAOYSA-N
MW733.89 g/mol
LogP7.36
Rot. Bonds12

About N-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide

N-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide (PubChem CID 3347940) has the molecular formula C43H53F2NO7 and a molecular weight of 733.89 g/mol. Its IUPAC name is N-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide.

Molecular Properties

Compound NameN-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide
PubChem CID3347940
Molecular FormulaC43H53F2NO7
Molecular Weight733.89 g/mol
Exact Mass733.38
IUPAC NameN-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide
SMILESCOCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C43H53F2NO7/c1-28-8-6-18-42(2)35(33-14-10-29(22-32(47)13-9-28)23-34(33)41(49)31-12-15-36(44)37(45)26-31)17-19-43(42,50)27-46(20-7-21-51-3)40(48)25-30-11-16-38(52-4)39(24-30)53-5/h8,10-12,14-16,23-24,26,32,35,47,50H,6-7,9,13,17-22,25,27H2,1-5H3
InChIKeyVKLPSOAQUUPARK-UHFFFAOYSA-N
XLogP7.36
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.89
LogP ≤ 57.36
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-[[17-(3,4-difluorobenzoyl)-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-(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-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide?
The IUPAC name of N-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide (CID 3347940) is N-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide.
What is the SMILES notation for N-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide?
The canonical SMILES for N-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide is COCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C)C(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide?
The InChIKey is VKLPSOAQUUPARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53F2NO7/c1-28-8-6-18-42(2)35(33-14-10-29(22-32(47)13-9-28)23-34(33)41(49)31-12-15-36(44)37(45)26-31)17-19-43(42,50)27-46(20-7-21-51-3)40(48)25-30-11-16-38(52-4)39(24-30)53-5/h8,10-12,14-16,23-24,26,32,35,47,50H,6-7,9,13,17-22,25,27H2,1-5H3.
What are the key properties of N-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide?
N-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide has a molecular weight of 733.89 g/mol, XLogP of 7.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[17-(3,4-difluorobenzoyl)-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-(3-methoxypropyl)acetamide is sourced from PubChem (CID 3347940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).