1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

C52H55F3N2O5 — CID 4049469

IUPAC1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC(NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccccc3-c3ccccc3)CC(O)CCC5(C)C4CCC21C)c1ccccc1
InChIInChI=1S/C52H55F3N2O5/c1-34(36-12-6-4-7-13-36)56-46(60)57(32-35-18-20-39(21-19-35)62-52(53,54)55)33-50(61)27-24-44-48(50,3)26-23-43-47(2)25-22-38(58)30-49(47)28-29-51(43,44)42(31-49)45(59)41-17-11-10-16-40(41)37-14-8-5-9-15-37/h4-21,28-29,31,34,38,43-44,58,61H,22-27,30,32-33H2,1-3H3,(H,56,60)
InChIKeyUHCPASKTGJLCAJ-UHFFFAOYSA-N
MW845.02 g/mol
LogP11.00
Rot. Bonds10

About 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 4049469) has the molecular formula C52H55F3N2O5 and a molecular weight of 845.02 g/mol. Its IUPAC name is 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID4049469
Molecular FormulaC52H55F3N2O5
Molecular Weight845.02 g/mol
Exact Mass844.41
IUPAC Name1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC(NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccccc3-c3ccccc3)CC(O)CCC5(C)C4CCC21C)c1ccccc1
InChIInChI=1S/C52H55F3N2O5/c1-34(36-12-6-4-7-13-36)56-46(60)57(32-35-18-20-39(21-19-35)62-52(53,54)55)33-50(61)27-24-44-48(50,3)26-23-43-47(2)25-22-38(58)30-49(47)28-29-51(43,44)42(31-49)45(59)41-17-11-10-16-40(41)37-14-8-5-9-15-37/h4-21,28-29,31,34,38,43-44,58,61H,22-27,30,32-33H2,1-3H3,(H,56,60)
InChIKeyUHCPASKTGJLCAJ-UHFFFAOYSA-N
XLogP11.00
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.02
LogP ≤ 511.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 4049469) is 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is CC(NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccccc3-c3ccccc3)CC(O)CCC5(C)C4CCC21C)c1ccccc1.
What is the InChIKey of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is UHCPASKTGJLCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55F3N2O5/c1-34(36-12-6-4-7-13-36)56-46(60)57(32-35-18-20-39(21-19-35)62-52(53,54)55)33-50(61)27-24-44-48(50,3)26-23-43-47(2)25-22-38(58)30-49(47)28-29-51(43,44)42(31-49)45(59)41-17-11-10-16-40(41)37-14-8-5-9-15-37/h4-21,28-29,31,34,38,43-44,58,61H,22-27,30,32-33H2,1-3H3,(H,56,60).
What are the key properties of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 845.02 g/mol, XLogP of 11.00, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 4049469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).