13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C42H42F3NO4 — CID 4079136

About 13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 4079136) has the molecular formula C42H42F3NO4 and a molecular weight of 681.80 g/mol. Its IUPAC name is 13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

Molecular Properties

• Compound Name: 13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• PubChem CID: 4079136
• Molecular Formula: C42H42F3NO4
• Molecular Weight: 681.80 g/mol
• Exact Mass: 681.31
• IUPAC Name: 13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• SMILES: CC1=CCCC2(C)C(CCC23CN(Cc2cccc4ccccc24)C(=O)O3)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
• InChI: InChI=1S/C42H42F3NO4/c1-27-8-7-20-40(2)37(19-21-41(40)26-46(39(49)50-41)25-31-12-5-10-29-9-3-4-14-34(29)31)35-18-16-28(22-33(47)17-15-27)23-36(35)38(48)30-11-6-13-32(24-30)42(43,44)45/h3-6,8-14,16,18,23-24,33,37,47H,7,15,17,19-22,25-26H2,1-2H3
• InChIKey: RHEDWSIMFLWAPF-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.80
LogP ≤ 5	9.79
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 13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The IUPAC name of 13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 4079136) is 13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

What is the SMILES notation for 13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The canonical SMILES for 13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is CC1=CCCC2(C)C(CCC23CN(Cc2cccc4ccccc24)C(=O)O3)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1.

What is the InChIKey of 13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The InChIKey is RHEDWSIMFLWAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F3NO4/c1-27-8-7-20-40(2)37(19-21-41(40)26-46(39(49)50-41)25-31-12-5-10-29-9-3-4-14-34(29)31)35-18-16-28(22-33(47)17-15-27)23-36(35)38(48)30-11-6-13-32(24-30)42(43,44)45/h3-6,8-14,16,18,23-24,33,37,47H,7,15,17,19-22,25-26H2,1-2H3.

What are the key properties of 13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one has a molecular weight of 681.80 g/mol, XLogP of 9.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is sourced from PubChem (CID 4079136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).