1-[[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]-3-phenyl-1-propylurea

C37H46N2O5 — CID 3631742

About 1-[[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]-3-phenyl-1-propylurea

1-[[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]-3-phenyl-1-propylurea (PubChem CID 3631742) has the molecular formula C37H46N2O5 and a molecular weight of 598.78 g/mol. Its IUPAC name is 1-[[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]-3-phenyl-1-propylurea.

Molecular Properties

• Compound Name: 1-[[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]-3-phenyl-1-propylurea
• PubChem CID: 3631742
• Molecular Formula: C37H46N2O5
• Molecular Weight: 598.78 g/mol
• Exact Mass: 598.34
• IUPAC Name: 1-[[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]-3-phenyl-1-propylurea
• SMILES: CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccco3)CC(O)CCC(C)=CCCC21C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C37H46N2O5/c1-4-21-39(35(42)38-28-11-6-5-7-12-28)25-37(43)20-18-32-30-17-15-27(24-31(30)34(41)33-13-9-22-44-33)23-29(40)16-14-26(2)10-8-19-36(32,37)3/h5-7,9-13,15,17,22,24,29,32,40,43H,4,8,14,16,18-21,23,25H2,1-3H3,(H,38,42)
• InChIKey: WTWCCBNRQUNJTI-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.78
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[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]-3-phenyl-1-propylurea?

The IUPAC name of 1-[[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]-3-phenyl-1-propylurea (CID 3631742) is 1-[[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]-3-phenyl-1-propylurea.

What is the SMILES notation for 1-[[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]-3-phenyl-1-propylurea?

The canonical SMILES for 1-[[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]-3-phenyl-1-propylurea is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccco3)CC(O)CCC(C)=CCCC21C)C(=O)Nc1ccccc1.

What is the InChIKey of 1-[[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]-3-phenyl-1-propylurea?

The InChIKey is WTWCCBNRQUNJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O5/c1-4-21-39(35(42)38-28-11-6-5-7-12-28)25-37(43)20-18-32-30-17-15-27(24-31(30)34(41)33-13-9-22-44-33)23-29(40)16-14-26(2)10-8-19-36(32,37)3/h5-7,9-13,15,17,22,24,29,32,40,43H,4,8,14,16,18-21,23,25H2,1-3H3,(H,38,42).

What are the key properties of 1-[[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]-3-phenyl-1-propylurea?

1-[[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]-3-phenyl-1-propylurea has a molecular weight of 598.78 g/mol, XLogP of 7.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[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]-3-phenyl-1-propylurea is sourced from PubChem (CID 3631742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).