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

C42H51F3N2O4 — CID 4076550

IUPAC1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea
SMILESCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C42H51F3N2O4/c1-5-22-47(36(50)46-27(2)28-10-7-6-8-11-28)26-40(51)19-16-34-38(40,4)18-15-33-37(3)17-14-31(48)24-39(37)20-21-41(33,34)32(25-39)35(49)29-12-9-13-30(23-29)42(43,44)45/h6-13,20-21,23,25,27,31,33-34,48,51H,5,14-19,22,24,26H2,1-4H3,(H,46,50)
InChIKeyNBIBBZVHFXJOSX-UHFFFAOYSA-N
MW704.87 g/mol
LogP8.66
Rot. Bonds8

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

1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea (PubChem CID 4076550) has the molecular formula C42H51F3N2O4 and a molecular weight of 704.87 g/mol. Its IUPAC name is 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea.

Molecular Properties

Compound Name1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea
PubChem CID4076550
Molecular FormulaC42H51F3N2O4
Molecular Weight704.87 g/mol
Exact Mass704.38
IUPAC Name1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea
SMILESCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C42H51F3N2O4/c1-5-22-47(36(50)46-27(2)28-10-7-6-8-11-28)26-40(51)19-16-34-38(40,4)18-15-33-37(3)17-14-31(48)24-39(37)20-21-41(33,34)32(25-39)35(49)29-12-9-13-30(23-29)42(43,44)45/h6-13,20-21,23,25,27,31,33-34,48,51H,5,14-19,22,24,26H2,1-4H3,(H,46,50)
InChIKeyNBIBBZVHFXJOSX-UHFFFAOYSA-N
XLogP8.66
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea?
The IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea (CID 4076550) is 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea.
What is the SMILES notation for 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea?
The canonical SMILES for 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea is CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)c1ccccc1.
What is the InChIKey of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea?
The InChIKey is NBIBBZVHFXJOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F3N2O4/c1-5-22-47(36(50)46-27(2)28-10-7-6-8-11-28)26-40(51)19-16-34-38(40,4)18-15-33-37(3)17-14-31(48)24-39(37)20-21-41(33,34)32(25-39)35(49)29-12-9-13-30(23-29)42(43,44)45/h6-13,20-21,23,25,27,31,33-34,48,51H,5,14-19,22,24,26H2,1-4H3,(H,46,50).
What are the key properties of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea?
1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea has a molecular weight of 704.87 g/mol, XLogP of 8.66, 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-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea is sourced from PubChem (CID 4076550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).