ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate

C43H47ClF3NO6S — CID 3569567

IUPACethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
SMILESCCOC(=O)N(CCc1cccs1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C43H47ClF3NO6S/c1-4-53-40(51)48(21-18-31-8-6-22-55-31)26-42(52)20-17-35-32-13-10-28(23-30(49)12-9-27(2)7-5-19-41(35,42)3)24-33(32)39(50)38-16-15-37(54-38)34-25-29(43(45,46)47)11-14-36(34)44/h6-8,10-11,13-16,22,24-25,30,35,49,52H,4-5,9,12,17-21,23,26H2,1-3H3
InChIKeyCEHANEQSQTVARZ-UHFFFAOYSA-N
MW798.36 g/mol
LogP10.65
Rot. Bonds9

About ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate

ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate (PubChem CID 3569567) has the molecular formula C43H47ClF3NO6S and a molecular weight of 798.36 g/mol. Its IUPAC name is ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate.

Molecular Properties

Compound Nameethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
PubChem CID3569567
Molecular FormulaC43H47ClF3NO6S
Molecular Weight798.36 g/mol
Exact Mass797.28
IUPAC Nameethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
SMILESCCOC(=O)N(CCc1cccs1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C43H47ClF3NO6S/c1-4-53-40(51)48(21-18-31-8-6-22-55-31)26-42(52)20-17-35-32-13-10-28(23-30(49)12-9-27(2)7-5-19-41(35,42)3)24-33(32)39(50)38-16-15-37(54-38)34-25-29(43(45,46)47)11-14-36(34)44/h6-8,10-11,13-16,22,24-25,30,35,49,52H,4-5,9,12,17-21,23,26H2,1-3H3
InChIKeyCEHANEQSQTVARZ-UHFFFAOYSA-N
XLogP10.65
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.36
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?
The IUPAC name of ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate (CID 3569567) is ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate.
What is the SMILES notation for ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?
The canonical SMILES for ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate is CCOC(=O)N(CCc1cccs1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)CC(O)CCC(C)=CCCC21C.
What is the InChIKey of ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?
The InChIKey is CEHANEQSQTVARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47ClF3NO6S/c1-4-53-40(51)48(21-18-31-8-6-22-55-31)26-42(52)20-17-35-32-13-10-28(23-30(49)12-9-27(2)7-5-19-41(35,42)3)24-33(32)39(50)38-16-15-37(54-38)34-25-29(43(45,46)47)11-14-36(34)44/h6-8,10-11,13-16,22,24-25,30,35,49,52H,4-5,9,12,17-21,23,26H2,1-3H3.
What are the key properties of ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?
ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate has a molecular weight of 798.36 g/mol, XLogP of 10.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate is sourced from PubChem (CID 3569567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).