ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

C41H48F3NO7 — CID 3350734

IUPACethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(OC)cc3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C41H48F3NO7/c1-5-51-38(48)45(25-28-9-15-33(16-10-28)52-41(42,43)44)26-40(49)22-20-36-34-19-11-29(23-31(46)14-8-27(2)7-6-21-39(36,40)3)24-35(34)37(47)30-12-17-32(50-4)18-13-30/h7,9-13,15-19,24,31,36,46,49H,5-6,8,14,20-23,25-26H2,1-4H3
InChIKeyQETSIKKTQXZFJZ-UHFFFAOYSA-N
MW723.83 g/mol
LogP8.52
Rot. Bonds9

About ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 3350734) has the molecular formula C41H48F3NO7 and a molecular weight of 723.83 g/mol. Its IUPAC name is ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID3350734
Molecular FormulaC41H48F3NO7
Molecular Weight723.83 g/mol
Exact Mass723.34
IUPAC Nameethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(OC)cc3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C41H48F3NO7/c1-5-51-38(48)45(25-28-9-15-33(16-10-28)52-41(42,43)44)26-40(49)22-20-36-34-19-11-29(23-31(46)14-8-27(2)7-6-21-39(36,40)3)24-35(34)37(47)30-12-17-32(50-4)18-13-30/h7,9-13,15-19,24,31,36,46,49H,5-6,8,14,20-23,25-26H2,1-4H3
InChIKeyQETSIKKTQXZFJZ-UHFFFAOYSA-N
XLogP8.52
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.83
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate with MolForge

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Related Compounds

2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010573
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010576
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-2-carboxylic acid
CID 25010574
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 76900173
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3-(trifluoromethyl)benzoic acid
CID 90317309
3-{[{[5'-Isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}(methoxycarbonyl)amino]methyl}-5-(trifluoromethyl)benzoic acid
CID 11556089
(4S,5R)-3-{[5'-acetyl-4'-fluoro-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 11556426
3-((4S,5R)-3-{[4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-2-oxo-1,3-oxazolidin-5-yl)benzaldehyde
CID 11562778
Methyl {[5'-acetyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}[3,5-bis(trifluoromethyl)benzyl]carbamate
CID 11563435
3-[2-[4-[[[4-(Difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 23080085
2''-{[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]methyl}-4'-methoxy-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic Acid
CID 25009870
2''-({5-[3,5-Bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25009873

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (CID 3350734) is ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is CCOC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(OC)cc3)CC(O)CCC(C)=CCCC21C.
What is the InChIKey of ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is QETSIKKTQXZFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F3NO7/c1-5-51-38(48)45(25-28-9-15-33(16-10-28)52-41(42,43)44)26-40(49)22-20-36-34-19-11-29(23-31(46)14-8-27(2)7-6-21-39(36,40)3)24-35(34)37(47)30-12-17-32(50-4)18-13-30/h7,9-13,15-19,24,31,36,46,49H,5-6,8,14,20-23,25-26H2,1-4H3.
What are the key properties of ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 723.83 g/mol, XLogP of 8.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 3350734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).