17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C39H40ClF4NO5 — CID 3573738

About 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 3573738) has the molecular formula C39H40ClF4NO5 and a molecular weight of 714.20 g/mol. Its IUPAC name is 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

Molecular Properties

• Compound Name: 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• PubChem CID: 3573738
• Molecular Formula: C39H40ClF4NO5
• Molecular Weight: 714.20 g/mol
• Exact Mass: 713.25
• IUPAC Name: 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC21CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O1
• InChI: InChI=1S/C39H40ClF4NO5/c1-34-13-10-24(46)19-36(34)16-17-38(27(20-36)30(47)18-26-28(40)4-3-5-29(26)41)31(34)11-14-35(2)32(38)12-15-37(35)22-45(33(48)50-37)21-23-6-8-25(9-7-23)49-39(42,43)44/h3-9,16-17,20,24,31-32,46H,10-15,18-19,21-22H2,1-2H3
• InChIKey: JRYPBAXUKKANJK-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.20
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
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 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The IUPAC name of 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 3573738) is 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

What is the SMILES notation for 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The canonical SMILES for 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC21CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O1.

What is the InChIKey of 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The InChIKey is JRYPBAXUKKANJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClF4NO5/c1-34-13-10-24(46)19-36(34)16-17-38(27(20-36)30(47)18-26-28(40)4-3-5-29(26)41)31(34)11-14-35(2)32(38)12-15-37(35)22-45(33(48)50-37)21-23-6-8-25(9-7-23)49-39(42,43)44/h3-9,16-17,20,24,31-32,46H,10-15,18-19,21-22H2,1-2H3.

What are the key properties of 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one has a molecular weight of 714.20 g/mol, XLogP of 8.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is sourced from PubChem (CID 3573738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).