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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea

C40H50ClFN2O4S — CID 3626767

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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea (PubChem CID 3626767) has the molecular formula C40H50ClFN2O4S and a molecular weight of 709.37 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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea
• PubChem CID: 3626767
• Molecular Formula: C40H50ClFN2O4S
• Molecular Weight: 709.37 g/mol
• Exact Mass: 708.32
• 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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea
• SMILES: CC(C)NC(=O)N(CCc1cccs1)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C
• InChI: InChI=1S/C40H50ClFN2O4S/c1-25(2)43-35(47)44(19-13-27-7-6-20-49-27)24-39(48)16-12-34-37(39,4)15-11-33-36(3)14-10-26(45)22-38(36)17-18-40(33,34)29(23-38)32(46)21-28-30(41)8-5-9-31(28)42/h5-9,17-18,20,23,25-26,33-34,45,48H,10-16,19,21-22,24H2,1-4H3,(H,43,47)
• InChIKey: DMMDSGCLYVJMAR-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.37
LogP ≤ 5	7.91
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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea (CID 3626767) 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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea is CC(C)NC(=O)N(CCc1cccs1)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C.

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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea?

The InChIKey is DMMDSGCLYVJMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50ClFN2O4S/c1-25(2)43-35(47)44(19-13-27-7-6-20-49-27)24-39(48)16-12-34-37(39,4)15-11-33-36(3)14-10-26(45)22-38(36)17-18-40(33,34)29(23-38)32(46)21-28-30(41)8-5-9-31(28)42/h5-9,17-18,20,23,25-26,33-34,45,48H,10-16,19,21-22,24H2,1-4H3,(H,43,47).

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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea has a molecular weight of 709.37 g/mol, XLogP of 7.91, 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]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 3626767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).