1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea

C54H64N2O5 — CID 4576767

About 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea

1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea (PubChem CID 4576767) has the molecular formula C54H64N2O5 and a molecular weight of 821.12 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 4576767
• Molecular Formula: C54H64N2O5
• Molecular Weight: 821.12 g/mol
• Exact Mass: 820.48
• IUPAC Name: 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5ccccc5)cc4)CC(O)CCC(C)=CCCC32C)cc1
• InChI: InChI=1S/C54H64N2O5/c1-36-8-7-24-52(2)49(47-22-12-37(29-45(57)19-11-36)30-48(47)50(58)43-15-13-42(14-16-43)41-9-5-4-6-10-41)23-25-54(52,60)35-56(51(59)55-44-17-20-46(61-3)21-18-44)34-53-31-38-26-39(32-53)28-40(27-38)33-53/h4-6,8-10,12-18,20-22,30,38-40,45,49,57,60H,7,11,19,23-29,31-35H2,1-3H3,(H,55,59)
• InChIKey: QBLLMFNBDAZHFV-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.12
LogP ≤ 5	11.38
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-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea (CID 4576767) is 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5ccccc5)cc4)CC(O)CCC(C)=CCCC32C)cc1.

What is the InChIKey of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea?

The InChIKey is QBLLMFNBDAZHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N2O5/c1-36-8-7-24-52(2)49(47-22-12-37(29-45(57)19-11-36)30-48(47)50(58)43-15-13-42(14-16-43)41-9-5-4-6-10-41)23-25-54(52,60)35-56(51(59)55-44-17-20-46(61-3)21-18-44)34-53-31-38-26-39(32-53)28-40(27-38)33-53/h4-6,8-10,12-18,20-22,30,38-40,45,49,57,60H,7,11,19,23-29,31-35H2,1-3H3,(H,55,59).

What are the key properties of 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea?

1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 821.12 g/mol, XLogP of 11.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 4576767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).