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

C42H43ClFNO4 — CID 3265414

About 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)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-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 3265414) has the molecular formula C42H43ClFNO4 and a molecular weight of 680.26 g/mol. Its IUPAC name is 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)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-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• PubChem CID: 3265414
• Molecular Formula: C42H43ClFNO4
• Molecular Weight: 680.26 g/mol
• Exact Mass: 679.29
• IUPAC Name: 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)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(Cc2cccc3ccccc23)C(=O)O1
• InChI: InChI=1S/C42H43ClFNO4/c1-38-16-13-28(46)22-40(38)19-20-42(31(23-40)34(47)21-30-32(43)11-6-12-33(30)44)35(38)14-17-39(2)36(42)15-18-41(39)25-45(37(48)49-41)24-27-9-5-8-26-7-3-4-10-29(26)27/h3-12,19-20,23,28,35-36,46H,13-18,21-22,24-25H2,1-2H3
• InChIKey: XHYKQHJXJZKJPT-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.26
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(naphthalen-1-ylmethyl)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-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 3265414) is 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)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-(naphthalen-1-ylmethyl)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-(naphthalen-1-ylmethyl)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(Cc2cccc3ccccc23)C(=O)O1.

What is the InChIKey of 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)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 XHYKQHJXJZKJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43ClFNO4/c1-38-16-13-28(46)22-40(38)19-20-42(31(23-40)34(47)21-30-32(43)11-6-12-33(30)44)35(38)14-17-39(2)36(42)15-18-41(39)25-45(37(48)49-41)24-27-9-5-8-26-7-3-4-10-29(26)27/h3-12,19-20,23,28,35-36,46H,13-18,21-22,24-25H2,1-2H3.

What are the key properties of 17'-[2-(2-chloro-6-fluorophenyl)acetyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)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-(naphthalen-1-ylmethyl)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 680.26 g/mol, XLogP of 9.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-(naphthalen-1-ylmethyl)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 3265414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).