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-propan-2-ylurea

C39H52ClFN2O5 — CID 3590328

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-propan-2-ylurea

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-propan-2-ylurea (PubChem CID 3590328) has the molecular formula C39H52ClFN2O5 and a molecular weight of 683.31 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-propan-2-ylurea.

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-propan-2-ylurea
• PubChem CID: 3590328
• Molecular Formula: C39H52ClFN2O5
• Molecular Weight: 683.31 g/mol
• Exact Mass: 682.35
• 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-propan-2-ylurea
• SMILES: CC(C)NC(=O)N(CC1CCCO1)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C
• InChI: InChI=1S/C39H52ClFN2O5/c1-24(2)42-34(46)43(22-26-7-6-18-48-26)23-38(47)15-12-33-36(38,4)14-11-32-35(3)13-10-25(44)20-37(35)16-17-39(32,33)28(21-37)31(45)19-27-29(40)8-5-9-30(27)41/h5,8-9,16-17,21,24-26,32-33,44,47H,6-7,10-15,18-20,22-23H2,1-4H3,(H,42,46)
• InChIKey: QYXDVJHWFMGBRP-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.31
LogP ≤ 5	6.78
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-propan-2-ylurea?

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-propan-2-ylurea (CID 3590328) 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-propan-2-ylurea.

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-propan-2-ylurea?

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-propan-2-ylurea is CC(C)NC(=O)N(CC1CCCO1)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]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea?

The InChIKey is QYXDVJHWFMGBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52ClFN2O5/c1-24(2)42-34(46)43(22-26-7-6-18-48-26)23-38(47)15-12-33-36(38,4)14-11-32-35(3)13-10-25(44)20-37(35)16-17-39(32,33)28(21-37)31(45)19-27-29(40)8-5-9-30(27)41/h5,8-9,16-17,21,24-26,32-33,44,47H,6-7,10-15,18-20,22-23H2,1-4H3,(H,42,46).

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-propan-2-ylurea?

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-propan-2-ylurea has a molecular weight of 683.31 g/mol, XLogP of 6.78, 8 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-propan-2-ylurea is sourced from PubChem (CID 3590328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).