1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea

C50H62N2O4S — CID 3533166

About 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea

1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea (PubChem CID 3533166) has the molecular formula C50H62N2O4S and a molecular weight of 787.12 g/mol. Its IUPAC name is 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea
• PubChem CID: 3533166
• Molecular Formula: C50H62N2O4S
• Molecular Weight: 787.12 g/mol
• Exact Mass: 786.44
• IUPAC Name: 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CC2CCC3CC2C3(C)C)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
• InChI: InChI=1S/C50H62N2O4S/c1-32-12-11-24-49(5)42(40-22-18-34(26-39(53)21-17-32)27-41(40)46(54)45-28-36-15-9-10-16-44(36)57-45)23-25-50(49,56)31-52(30-37-19-20-38-29-43(37)48(38,3)4)47(55)51-33(2)35-13-7-6-8-14-35/h6-10,12-16,18,22,27-28,33,37-39,42-43,53,56H,11,17,19-21,23-26,29-31H2,1-5H3,(H,51,55)
• InChIKey: WMCJMFLTUYCAEQ-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.12
LogP ≤ 5	11.02
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-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea?

The IUPAC name of 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea (CID 3533166) is 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea.

What is the SMILES notation for 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea?

The canonical SMILES for 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea is CC1=CCCC2(C)C(CCC2(O)CN(CC2CCC3CC2C3(C)C)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1.

What is the InChIKey of 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea?

The InChIKey is WMCJMFLTUYCAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N2O4S/c1-32-12-11-24-49(5)42(40-22-18-34(26-39(53)21-17-32)27-41(40)46(54)45-28-36-15-9-10-16-44(36)57-45)23-25-50(49,56)31-52(30-37-19-20-38-29-43(37)48(38,3)4)47(55)51-33(2)35-13-7-6-8-14-35/h6-10,12-16,18,22,27-28,33,37-39,42-43,53,56H,11,17,19-21,23-26,29-31H2,1-5H3,(H,51,55).

What are the key properties of 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea?

1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea has a molecular weight of 787.12 g/mol, XLogP of 11.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 3533166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).