1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

C43H47F3N2O7 — CID 4293642

IUPAC1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCOc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccco4)CC(O)CCC6(C)C5CCC32C)cc1
InChIInChI=1S/C43H47F3N2O7/c1-38-17-14-29(49)23-40(38)20-21-42(32(24-40)36(50)33-5-4-22-54-33)34(38)15-18-39(2)35(42)16-19-41(39,52)26-48(37(51)47-28-8-12-30(53-3)13-9-28)25-27-6-10-31(11-7-27)55-43(44,45)46/h4-13,20-22,24,29,34-35,49,52H,14-19,23,25-26H2,1-3H3,(H,47,51)
InChIKeyAKPOZYUMJTVYAZ-UHFFFAOYSA-N
MW760.85 g/mol
LogP8.69
Rot. Bonds9

About 1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 4293642) has the molecular formula C43H47F3N2O7 and a molecular weight of 760.85 g/mol. Its IUPAC name is 1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID4293642
Molecular FormulaC43H47F3N2O7
Molecular Weight760.85 g/mol
Exact Mass760.33
IUPAC Name1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCOc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccco4)CC(O)CCC6(C)C5CCC32C)cc1
InChIInChI=1S/C43H47F3N2O7/c1-38-17-14-29(49)23-40(38)20-21-42(32(24-40)36(50)33-5-4-22-54-33)34(38)15-18-39(2)35(42)16-19-41(39,52)26-48(37(51)47-28-8-12-30(53-3)13-9-28)25-27-6-10-31(11-7-27)55-43(44,45)46/h4-13,20-22,24,29,34-35,49,52H,14-19,23,25-26H2,1-3H3,(H,47,51)
InChIKeyAKPOZYUMJTVYAZ-UHFFFAOYSA-N
XLogP8.69
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.85
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 4293642) is 1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is COc1ccc(NC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccco4)CC(O)CCC6(C)C5CCC32C)cc1.
What is the InChIKey of 1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is AKPOZYUMJTVYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F3N2O7/c1-38-17-14-29(49)23-40(38)20-21-42(32(24-40)36(50)33-5-4-22-54-33)34(38)15-18-39(2)35(42)16-19-41(39,52)26-48(37(51)47-28-8-12-30(53-3)13-9-28)25-27-6-10-31(11-7-27)55-43(44,45)46/h4-13,20-22,24,29,34-35,49,52H,14-19,23,25-26H2,1-3H3,(H,47,51).
What are the key properties of 1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 760.85 g/mol, XLogP of 8.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 4293642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).