(2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C40H49F2NO4 — CID 6728857

About (2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

(2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 6728857) has the molecular formula C40H49F2NO4 and a molecular weight of 645.83 g/mol. Its IUPAC name is (2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

Molecular Properties

• Compound Name: (2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• PubChem CID: 6728857
• Molecular Formula: C40H49F2NO4
• Molecular Weight: 645.83 g/mol
• Exact Mass: 645.36
• IUPAC Name: (2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• SMILES: CC1=CCC[C@@]2(C)[C@@H](CC[C@@]23CN(C[C@@H]2CC[C@H]4C[C@@H]2C4(C)C)C(=O)O3)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
• InChI: InChI=1S/C40H49F2NO4/c1-24-6-5-16-39(4)32(15-17-40(39)23-43(37(46)47-40)22-27-9-11-28-21-33(27)38(28,2)3)30-13-8-25(18-29(44)12-7-24)19-31(30)36(45)26-10-14-34(41)35(42)20-26/h6,8,10,13-14,19-20,27-29,32-33,44H,5,7,9,11-12,15-18,21-23H2,1-4H3/t27-,28-,29-,32-,33-,39-,40+/m0/s1
• InChIKey: GUUZVRCUGPZNKM-SQMMHDPKSA-N
• XLogP: 8.77
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.83
LogP ≤ 5	8.77
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 (2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The IUPAC name of (2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 6728857) is (2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[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 (2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The canonical SMILES for (2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]23CN(C[C@@H]2CC[C@H]4C[C@@H]2C4(C)C)C(=O)O3)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1.

What is the InChIKey of (2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The InChIKey is GUUZVRCUGPZNKM-SQMMHDPKSA-N. The full InChI is InChI=1S/C40H49F2NO4/c1-24-6-5-16-39(4)32(15-17-40(39)23-43(37(46)47-40)22-27-9-11-28-21-33(27)38(28,2)3)30-13-8-25(18-29(44)12-7-24)19-31(30)36(45)26-10-14-34(41)35(42)20-26/h6,8,10,13-14,19-20,27-29,32-33,44H,5,7,9,11-12,15-18,21-23H2,1-4H3/t27-,28-,29-,32-,33-,39-,40+/m0/s1.

What are the key properties of (2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

(2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[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 645.83 g/mol, XLogP of 8.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,5S,6'S,13'S)-17'-(3,4-difluorobenzoyl)-3-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-13'-hydroxy-6',10'-dimethylspiro[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 6728857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).