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-(2-thiophen-2-ylethyl)urea

C45H51F3N2O4S — CID 3460898

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-(2-thiophen-2-ylethyl)urea
SMILESCC(NC(=O)N(CCc1cccs1)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C)c1ccccc1
InChIInChI=1S/C45H51F3N2O4S/c1-29(30-9-5-4-6-10-30)49-39(53)50(23-17-34-13-8-24-55-34)28-43(54)20-16-37-41(43,3)19-15-36-40(2)18-14-33(51)26-42(40)21-22-44(36,37)35(27-42)38(52)31-11-7-12-32(25-31)45(46,47)48/h4-13,21-22,24-25,27,29,33,36-37,51,54H,14-20,23,26,28H2,1-3H3,(H,49,53)
InChIKeyFGTBPTSOKZGIJJ-UHFFFAOYSA-N
MW772.97 g/mol
LogP9.56
Rot. Bonds9

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-(2-thiophen-2-ylethyl)urea

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-(2-thiophen-2-ylethyl)urea (PubChem CID 3460898) has the molecular formula C45H51F3N2O4S and a molecular weight of 772.97 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-(2-thiophen-2-ylethyl)urea.

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-(2-thiophen-2-ylethyl)urea
PubChem CID3460898
Molecular FormulaC45H51F3N2O4S
Molecular Weight772.97 g/mol
Exact Mass772.35
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-(2-thiophen-2-ylethyl)urea
SMILESCC(NC(=O)N(CCc1cccs1)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C)c1ccccc1
InChIInChI=1S/C45H51F3N2O4S/c1-29(30-9-5-4-6-10-30)49-39(53)50(23-17-34-13-8-24-55-34)28-43(54)20-16-37-41(43,3)19-15-36-40(2)18-14-33(51)26-42(40)21-22-44(36,37)35(27-42)38(52)31-11-7-12-32(25-31)45(46,47)48/h4-13,21-22,24-25,27,29,33,36-37,51,54H,14-20,23,26,28H2,1-3H3,(H,49,53)
InChIKeyFGTBPTSOKZGIJJ-UHFFFAOYSA-N
XLogP9.56
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.97
LogP ≤ 59.56
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-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-(2-thiophen-2-ylethyl)urea 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-(2-thiophen-2-ylethyl)urea?
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-(2-thiophen-2-ylethyl)urea (CID 3460898) 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-(2-thiophen-2-ylethyl)urea.
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-(2-thiophen-2-ylethyl)urea?
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-(2-thiophen-2-ylethyl)urea is CC(NC(=O)N(CCc1cccs1)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C)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-(2-thiophen-2-ylethyl)urea?
The InChIKey is FGTBPTSOKZGIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51F3N2O4S/c1-29(30-9-5-4-6-10-30)49-39(53)50(23-17-34-13-8-24-55-34)28-43(54)20-16-37-41(43,3)19-15-36-40(2)18-14-33(51)26-42(40)21-22-44(36,37)35(27-42)38(52)31-11-7-12-32(25-31)45(46,47)48/h4-13,21-22,24-25,27,29,33,36-37,51,54H,14-20,23,26,28H2,1-3H3,(H,49,53).
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-(2-thiophen-2-ylethyl)urea?
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-(2-thiophen-2-ylethyl)urea has a molecular weight of 772.97 g/mol, XLogP of 9.56, 9 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-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 3460898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).