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

C48H48ClF3N2O5 — CID 3505597

About 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 3505597) has the molecular formula C48H48ClF3N2O5 and a molecular weight of 825.37 g/mol. Its IUPAC name is 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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: 3505597
• Molecular Formula: C48H48ClF3N2O5
• Molecular Weight: 825.37 g/mol
• Exact Mass: 824.32
• IUPAC Name: 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccccc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C48H48ClF3N2O5/c1-43-20-17-33(55)26-45(43)23-24-47(35(27-45)41(56)38-16-15-37(59-38)34-25-31(48(50,51)52)13-14-36(34)49)39(43)18-21-44(2)40(47)19-22-46(44,58)29-54(28-30-9-5-3-6-10-30)42(57)53-32-11-7-4-8-12-32/h3-16,23-25,27,33,39-40,55,58H,17-22,26,28-29H2,1-2H3,(H,53,57)
• InChIKey: IQEGSGAZUMSEHI-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.37
LogP ≤ 5	11.13
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-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 3505597) is 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccccc1)C(=O)Nc1ccccc1.

What is the InChIKey of 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 IQEGSGAZUMSEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48ClF3N2O5/c1-43-20-17-33(55)26-45(43)23-24-47(35(27-45)41(56)38-16-15-37(59-38)34-25-31(48(50,51)52)13-14-36(34)49)39(43)18-21-44(2)40(47)19-22-46(44,58)29-54(28-30-9-5-3-6-10-30)42(57)53-32-11-7-4-8-12-32/h3-16,23-25,27,33,39-40,55,58H,17-22,26,28-29H2,1-2H3,(H,53,57).

What are the key properties of 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 825.37 g/mol, XLogP of 11.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 3505597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).