(2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C44H44F3NO5 — CID 6728912

About (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[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)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 6728912) has the molecular formula C44H44F3NO5 and a molecular weight of 723.83 g/mol. Its IUPAC name is (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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: (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• PubChem CID: 6728912
• Molecular Formula: C44H44F3NO5
• Molecular Weight: 723.83 g/mol
• Exact Mass: 723.32
• IUPAC Name: (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[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(Cc2ccc(OC(F)(F)F)cc2)C(=O)O3)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)C[C@@H](O)CC1
• InChI: InChI=1S/C44H44F3NO5/c1-29-7-6-23-42(2)39(22-24-43(42)28-48(41(51)53-43)27-30-11-19-36(20-12-30)52-44(45,46)47)37-21-13-31(25-35(49)18-10-29)26-38(37)40(50)34-16-14-33(15-17-34)32-8-4-3-5-9-32/h3-5,7-9,11-17,19-21,26,35,39,49H,6,10,18,22-25,27-28H2,1-2H3/t35-,39-,42-,43+/m0/s1
• InChIKey: YAQMGVCQVRGXFE-RLULBXMESA-N
• XLogP: 10.18
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.83
LogP ≤ 5	10.18
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 (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 6728912) is (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[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(Cc2ccc(OC(F)(F)F)cc2)C(=O)O3)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)C[C@@H](O)CC1.

What is the InChIKey of (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The InChIKey is YAQMGVCQVRGXFE-RLULBXMESA-N. The full InChI is InChI=1S/C44H44F3NO5/c1-29-7-6-23-42(2)39(22-24-43(42)28-48(41(51)53-43)27-30-11-19-36(20-12-30)52-44(45,46)47)37-21-13-31(25-35(49)18-10-29)26-38(37)40(50)34-16-14-33(15-17-34)32-8-4-3-5-9-32/h3-5,7-9,11-17,19-21,26,35,39,49H,6,10,18,22-25,27-28H2,1-2H3/t35-,39-,42-,43+/m0/s1.

What are the key properties of (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[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)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 723.83 g/mol, XLogP of 10.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]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 6728912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).