1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea

C42H50N2O5S — CID 3484055

About 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea

1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea (PubChem CID 3484055) has the molecular formula C42H50N2O5S and a molecular weight of 694.94 g/mol. Its IUPAC name is 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea
• PubChem CID: 3484055
• Molecular Formula: C42H50N2O5S
• Molecular Weight: 694.94 g/mol
• Exact Mass: 694.34
• IUPAC Name: 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea
• SMILES: COCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cc6ccccc6s3)CC(O)CCC5(C)C4CCC21C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C42H50N2O5S/c1-38-17-14-30(45)25-40(38)20-21-42(31(26-40)36(46)33-24-28-10-7-8-13-32(28)50-33)34(38)15-18-39(2)35(42)16-19-41(39,48)27-44(22-9-23-49-3)37(47)43-29-11-5-4-6-12-29/h4-8,10-13,20-21,24,26,30,34-35,45,48H,9,14-19,22-23,25,27H2,1-3H3,(H,43,47)
• InChIKey: OVFGGNJPPRITKW-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.94
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea?

The IUPAC name of 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea (CID 3484055) is 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea.

What is the SMILES notation for 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea?

The canonical SMILES for 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea is COCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cc6ccccc6s3)CC(O)CCC5(C)C4CCC21C)C(=O)Nc1ccccc1.

What is the InChIKey of 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea?

The InChIKey is OVFGGNJPPRITKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2O5S/c1-38-17-14-30(45)25-40(38)20-21-42(31(26-40)36(46)33-24-28-10-7-8-13-32(28)50-33)34(38)15-18-39(2)35(42)16-19-41(39,48)27-44(22-9-23-49-3)37(47)43-29-11-5-4-6-12-29/h4-8,10-13,20-21,24,26,30,34-35,45,48H,9,14-19,22-23,25,27H2,1-3H3,(H,43,47).

What are the key properties of 1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea?

1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea has a molecular weight of 694.94 g/mol, XLogP of 8.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea is sourced from PubChem (CID 3484055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).