ethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

C38H44F3NO7 — CID 4083651

IUPACethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccco3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C38H44F3NO7/c1-4-47-35(45)42(23-26-10-14-29(15-11-26)49-38(39,40)41)24-37(46)19-17-32-30-16-12-27(22-31(30)34(44)33-8-6-20-48-33)21-28(43)13-9-25(2)7-5-18-36(32,37)3/h6-8,10-12,14-16,20,22,28,32,43,46H,4-5,9,13,17-19,21,23-24H2,1-3H3
InChIKeyVONZTAWXOZRYGN-UHFFFAOYSA-N
MW683.76 g/mol
LogP8.11
Rot. Bonds8

About ethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

ethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 4083651) has the molecular formula C38H44F3NO7 and a molecular weight of 683.76 g/mol. Its IUPAC name is ethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID4083651
Molecular FormulaC38H44F3NO7
Molecular Weight683.76 g/mol
Exact Mass683.31
IUPAC Nameethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccco3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C38H44F3NO7/c1-4-47-35(45)42(23-26-10-14-29(15-11-26)49-38(39,40)41)24-37(46)19-17-32-30-16-12-27(22-31(30)34(44)33-8-6-20-48-33)21-28(43)13-9-25(2)7-5-18-36(32,37)3/h6-8,10-12,14-16,20,22,28,32,43,46H,4-5,9,13,17-19,21,23-24H2,1-3H3
InChIKeyVONZTAWXOZRYGN-UHFFFAOYSA-N
XLogP8.11
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.76
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of ethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (CID 4083651) is ethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for ethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is CCOC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccco3)CC(O)CCC(C)=CCCC21C.
What is the InChIKey of ethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is VONZTAWXOZRYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F3NO7/c1-4-47-35(45)42(23-26-10-14-29(15-11-26)49-38(39,40)41)24-37(46)19-17-32-30-16-12-27(22-31(30)34(44)33-8-6-20-48-33)21-28(43)13-9-25(2)7-5-18-36(32,37)3/h6-8,10-12,14-16,20,22,28,32,43,46H,4-5,9,13,17-19,21,23-24H2,1-3H3.
What are the key properties of ethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
ethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 683.76 g/mol, XLogP of 8.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[17-(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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 4083651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).