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-(naphthalen-1-ylmethyl)-3-phenylurea

C49H50N2O4S — CID 4294014

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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-3-phenylurea (PubChem CID 4294014) has the molecular formula C49H50N2O4S and a molecular weight of 763.02 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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-3-phenylurea
• PubChem CID: 4294014
• Molecular Formula: C49H50N2O4S
• Molecular Weight: 763.02 g/mol
• Exact Mass: 762.35
• 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-(naphthalen-1-ylmethyl)-3-phenylurea
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4cc5ccccc5s4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1cccc2ccccc12)C(=O)Nc1ccccc1
• InChI: InChI=1S/C49H50N2O4S/c1-45-22-19-36(52)28-47(45)25-26-49(38(29-47)43(53)40-27-33-12-7-9-18-39(33)56-40)41(45)20-23-46(2)42(49)21-24-48(46,55)31-51(44(54)50-35-15-4-3-5-16-35)30-34-14-10-13-32-11-6-8-17-37(32)34/h3-18,25-27,29,36,41-42,52,55H,19-24,28,30-31H2,1-2H3,(H,50,54)
• InChIKey: PMEHUZKELWFXFX-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.02
LogP ≤ 5	10.56
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-3-phenylurea (CID 4294014) 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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-3-phenylurea is CC12CCC(O)CC13C=CC1(C(C(=O)c4cc5ccccc5s4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1cccc2ccccc12)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-(naphthalen-1-ylmethyl)-3-phenylurea?

The InChIKey is PMEHUZKELWFXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N2O4S/c1-45-22-19-36(52)28-47(45)25-26-49(38(29-47)43(53)40-27-33-12-7-9-18-39(33)56-40)41(45)20-23-46(2)42(49)21-24-48(46,55)31-51(44(54)50-35-15-4-3-5-16-35)30-34-14-10-13-32-11-6-8-17-37(32)34/h3-18,25-27,29,36,41-42,52,55H,19-24,28,30-31H2,1-2H3,(H,50,54).

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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-3-phenylurea has a molecular weight of 763.02 g/mol, XLogP of 10.56, 7 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(naphthalen-1-ylmethyl)-3-phenylurea is sourced from PubChem (CID 4294014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).