1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea

C49H64N2O4 — CID 4081848

About 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea

1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea (PubChem CID 4081848) has the molecular formula C49H64N2O4 and a molecular weight of 745.06 g/mol. Its IUPAC name is 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea
• PubChem CID: 4081848
• Molecular Formula: C49H64N2O4
• Molecular Weight: 745.06 g/mol
• Exact Mass: 744.49
• IUPAC Name: 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CC2CCC3CC2C3(C)C)C(=O)NC(C)C)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)CC(O)CC1
• InChI: InChI=1S/C49H64N2O4/c1-32(2)50-46(54)51(30-36-20-21-37-29-44(36)47(37,4)5)31-49(55)26-24-43-40-23-19-34(27-38(52)22-18-33(3)13-12-25-48(43,49)6)28-42(40)45(53)41-17-11-10-16-39(41)35-14-8-7-9-15-35/h7-11,13-17,19,23,28,32,36-38,43-44,52,55H,12,18,20-22,24-27,29-31H2,1-6H3,(H,50,54)
• InChIKey: LJBVCZMZFCNUEB-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.06
LogP ≤ 5	10.12
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-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea?

The IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea (CID 4081848) is 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea.

What is the SMILES notation for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea?

The canonical SMILES for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea is CC1=CCCC2(C)C(CCC2(O)CN(CC2CCC3CC2C3(C)C)C(=O)NC(C)C)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)CC(O)CC1.

What is the InChIKey of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea?

The InChIKey is LJBVCZMZFCNUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64N2O4/c1-32(2)50-46(54)51(30-36-20-21-37-29-44(36)47(37,4)5)31-49(55)26-24-43-40-23-19-34(27-38(52)22-18-33(3)13-12-25-48(43,49)6)28-42(40)45(53)41-17-11-10-16-39(41)35-14-8-7-9-15-35/h7-11,13-17,19,23,28,32,36-38,43-44,52,55H,12,18,20-22,24-27,29-31H2,1-6H3,(H,50,54).

What are the key properties of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea?

1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea has a molecular weight of 745.06 g/mol, XLogP of 10.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-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-propan-2-ylurea is sourced from PubChem (CID 4081848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).