1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

C45H47ClF4N2O5 — CID 6728304

About 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea

1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 6728304) has the molecular formula C45H47ClF4N2O5 and a molecular weight of 807.33 g/mol. Its IUPAC name is 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
• PubChem CID: 6728304
• Molecular Formula: C45H47ClF4N2O5
• Molecular Weight: 807.33 g/mol
• Exact Mass: 806.31
• IUPAC Name: 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
• SMILES: CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)C[C@@H](O)CC1
• InChI: InChI=1S/C45H47ClF4N2O5/c1-29-8-7-22-43(2)38(35-20-16-31(24-33(53)17-13-29)25-36(35)41(54)26-37-39(46)11-6-12-40(37)47)21-23-44(43,56)28-52(42(55)51-32-9-4-3-5-10-32)27-30-14-18-34(19-15-30)57-45(48,49)50/h3-6,8-12,14-16,18-20,25,33,38,53,56H,7,13,17,21-24,26-28H2,1-2H3,(H,51,55)/t33-,38-,43-,44+/m0/s1
• InChIKey: HILMPPVDQBLCQW-SFIXJAAQSA-N
• XLogP: 10.58
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.33
LogP ≤ 5	10.58
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-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?

The IUPAC name of 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 6728304) is 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.

What is the SMILES notation for 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?

The canonical SMILES for 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)C[C@@H](O)CC1.

What is the InChIKey of 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?

The InChIKey is HILMPPVDQBLCQW-SFIXJAAQSA-N. The full InChI is InChI=1S/C45H47ClF4N2O5/c1-29-8-7-22-43(2)38(35-20-16-31(24-33(53)17-13-29)25-36(35)41(54)26-37-39(46)11-6-12-40(37)47)21-23-44(43,56)28-52(42(55)51-32-9-4-3-5-10-32)27-30-14-18-34(19-15-30)57-45(48,49)50/h3-6,8-12,14-16,18-20,25,33,38,53,56H,7,13,17,21-24,26-28H2,1-2H3,(H,51,55)/t33-,38-,43-,44+/m0/s1.

What are the key properties of 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?

1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 807.33 g/mol, XLogP of 10.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 6728304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).