1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea

C44H54ClFN2O5 — CID 4104111

About 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea

1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea (PubChem CID 4104111) has the molecular formula C44H54ClFN2O5 and a molecular weight of 745.38 g/mol. Its IUPAC name is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea
• PubChem CID: 4104111
• Molecular Formula: C44H54ClFN2O5
• Molecular Weight: 745.38 g/mol
• Exact Mass: 744.37
• IUPAC Name: 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea
• SMILES: CC(NC(=O)N(CC1CCCO1)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C)c1ccccc1
• InChI: InChI=1S/C44H54ClFN2O5/c1-28(29-9-5-4-6-10-29)47-39(51)48(26-31-11-8-22-53-31)27-43(52)19-16-38-41(43,3)18-15-37-40(2)17-14-30(49)24-42(40)20-21-44(37,38)33(25-42)36(50)23-32-34(45)12-7-13-35(32)46/h4-7,9-10,12-13,20-21,25,28,30-31,37-38,49,52H,8,11,14-19,22-24,26-27H2,1-3H3,(H,47,51)
• InChIKey: SVMWSNZWHYIUFO-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.38
LogP ≤ 5	8.13
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-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea?

The IUPAC name of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea (CID 4104111) is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea.

What is the SMILES notation for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea?

The canonical SMILES for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea is CC(NC(=O)N(CC1CCCO1)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C)c1ccccc1.

What is the InChIKey of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea?

The InChIKey is SVMWSNZWHYIUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54ClFN2O5/c1-28(29-9-5-4-6-10-29)47-39(51)48(26-31-11-8-22-53-31)27-43(52)19-16-38-41(43,3)18-15-37-40(2)17-14-30(49)24-42(40)20-21-44(37,38)33(25-42)36(50)23-32-34(45)12-7-13-35(32)46/h4-7,9-10,12-13,20-21,25,28,30-31,37-38,49,52H,8,11,14-19,22-24,26-27H2,1-3H3,(H,47,51).

What are the key properties of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea?

1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea has a molecular weight of 745.38 g/mol, XLogP of 8.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea is sourced from PubChem (CID 4104111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).