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

C47H58N2O4 — CID 4606526

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

1-(1-adamantylmethyl)-1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-3-phenylurea (PubChem CID 4606526) has the molecular formula C47H58N2O4 and a molecular weight of 714.99 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-(1-adamantylmethyl)-1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-3-phenylurea
• PubChem CID: 4606526
• Molecular Formula: C47H58N2O4
• Molecular Weight: 714.99 g/mol
• Exact Mass: 714.44
• IUPAC Name: 1-(1-adamantylmethyl)-1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-3-phenylurea
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C47H58N2O4/c1-42-16-13-36(50)27-45(42)19-20-47(37(28-45)40(51)34-9-5-3-6-10-34)38(42)14-17-43(2)39(47)15-18-46(43,53)30-49(41(52)48-35-11-7-4-8-12-35)29-44-24-31-21-32(25-44)23-33(22-31)26-44/h3-12,19-20,28,31-33,36,38-39,50,53H,13-18,21-27,29-30H2,1-2H3,(H,48,52)
• InChIKey: ZOUWQZSSJDDDCB-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.99
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-3-phenylurea?

The IUPAC name of 1-(1-adamantylmethyl)-1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-3-phenylurea (CID 4606526) is 1-(1-adamantylmethyl)-1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-3-phenylurea.

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

The canonical SMILES for 1-(1-adamantylmethyl)-1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-3-phenylurea is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1.

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

The InChIKey is ZOUWQZSSJDDDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N2O4/c1-42-16-13-36(50)27-45(42)19-20-47(37(28-45)40(51)34-9-5-3-6-10-34)38(42)14-17-43(2)39(47)15-18-46(43,53)30-49(41(52)48-35-11-7-4-8-12-35)29-44-24-31-21-32(25-44)23-33(22-31)26-44/h3-12,19-20,28,31-33,36,38-39,50,53H,13-18,21-27,29-30H2,1-2H3,(H,48,52).

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

1-(1-adamantylmethyl)-1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-3-phenylurea has a molecular weight of 714.99 g/mol, XLogP of 9.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantylmethyl)-1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-3-phenylurea is sourced from PubChem (CID 4606526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).