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]-1-(3-methoxypropyl)-3-(1-phenylethyl)urea

C43H53F3N2O5 — CID 3629267

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]-1-(3-methoxypropyl)-3-(1-phenylethyl)urea
SMILESCOCCCN(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/C43H53F3N2O5/c1-28(29-10-6-5-7-11-29)47-37(51)48(22-9-23-53-4)27-41(52)19-16-35-39(41,3)18-15-34-38(2)17-14-32(49)25-40(38)20-21-42(34,35)33(26-40)36(50)30-12-8-13-31(24-30)43(44,45)46/h5-8,10-13,20-21,24,26,28,32,34-35,49,52H,9,14-19,22-23,25,27H2,1-4H3,(H,47,51)
InChIKeyURZCTWMUTYFKFJ-UHFFFAOYSA-N
MW734.90 g/mol
LogP8.29
Rot. Bonds10

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]-1-(3-methoxypropyl)-3-(1-phenylethyl)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]-1-(3-methoxypropyl)-3-(1-phenylethyl)urea (PubChem CID 3629267) has the molecular formula C43H53F3N2O5 and a molecular weight of 734.90 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]-1-(3-methoxypropyl)-3-(1-phenylethyl)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]-1-(3-methoxypropyl)-3-(1-phenylethyl)urea
PubChem CID3629267
Molecular FormulaC43H53F3N2O5
Molecular Weight734.90 g/mol
Exact Mass734.39
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]-1-(3-methoxypropyl)-3-(1-phenylethyl)urea
SMILESCOCCCN(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/C43H53F3N2O5/c1-28(29-10-6-5-7-11-29)47-37(51)48(22-9-23-53-4)27-41(52)19-16-35-39(41,3)18-15-34-38(2)17-14-32(49)25-40(38)20-21-42(34,35)33(26-40)36(50)30-12-8-13-31(24-30)43(44,45)46/h5-8,10-13,20-21,24,26,28,32,34-35,49,52H,9,14-19,22-23,25,27H2,1-4H3,(H,47,51)
InChIKeyURZCTWMUTYFKFJ-UHFFFAOYSA-N
XLogP8.29
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-1-(3-methoxypropyl)-3-(1-phenylethyl)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]-1-(3-methoxypropyl)-3-(1-phenylethyl)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]-1-(3-methoxypropyl)-3-(1-phenylethyl)urea (CID 3629267) 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]-1-(3-methoxypropyl)-3-(1-phenylethyl)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]-1-(3-methoxypropyl)-3-(1-phenylethyl)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]-1-(3-methoxypropyl)-3-(1-phenylethyl)urea is COCCCN(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]-1-(3-methoxypropyl)-3-(1-phenylethyl)urea?
The InChIKey is URZCTWMUTYFKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53F3N2O5/c1-28(29-10-6-5-7-11-29)47-37(51)48(22-9-23-53-4)27-41(52)19-16-35-39(41,3)18-15-34-38(2)17-14-32(49)25-40(38)20-21-42(34,35)33(26-40)36(50)30-12-8-13-31(24-30)43(44,45)46/h5-8,10-13,20-21,24,26,28,32,34-35,49,52H,9,14-19,22-23,25,27H2,1-4H3,(H,47,51).
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]-1-(3-methoxypropyl)-3-(1-phenylethyl)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]-1-(3-methoxypropyl)-3-(1-phenylethyl)urea has a molecular weight of 734.90 g/mol, XLogP of 8.29, 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-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-(1-phenylethyl)urea is sourced from PubChem (CID 3629267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).