(2'S,5S,6'S,13'S)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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

C38H40F3NO5 — CID 6728904

IUPAC(2'S,5S,6'S,13'S)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]23CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O3)c2ccc(cc2C(=O)c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C38H40F3NO5/c1-25-7-6-19-36(2)33(31-17-13-27(21-29(43)14-10-25)22-32(31)34(44)28-8-4-3-5-9-28)18-20-37(36)24-42(35(45)47-37)23-26-11-15-30(16-12-26)46-38(39,40)41/h3-5,7-9,11-13,15-17,22,29,33,43H,6,10,14,18-21,23-24H2,1-2H3/t29-,33-,36-,37+/m0/s1
InChIKeyVUVBFPRLJJMIRK-OMZZKUGDSA-N
MW647.73 g/mol
LogP8.51
Rot. Bonds5

About (2'S,5S,6'S,13'S)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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 6728904) has the molecular formula C38H40F3NO5 and a molecular weight of 647.73 g/mol. Its IUPAC name is (2'S,5S,6'S,13'S)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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 CID6728904
Molecular FormulaC38H40F3NO5
Molecular Weight647.73 g/mol
Exact Mass647.29
IUPAC Name(2'S,5S,6'S,13'S)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]23CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O3)c2ccc(cc2C(=O)c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C38H40F3NO5/c1-25-7-6-19-36(2)33(31-17-13-27(21-29(43)14-10-25)22-32(31)34(44)28-8-4-3-5-9-28)18-20-37(36)24-42(35(45)47-37)23-26-11-15-30(16-12-26)46-38(39,40)41/h3-5,7-9,11-13,15-17,22,29,33,43H,6,10,14,18-21,23-24H2,1-2H3/t29-,33-,36-,37+/m0/s1
InChIKeyVUVBFPRLJJMIRK-OMZZKUGDSA-N
XLogP8.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.73
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2'S,5S,6'S,13'S)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,5S,6'S,13'S)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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 6728904) is (2'S,5S,6'S,13'S)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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)c2ccccc2)C[C@@H](O)CC1.
What is the InChIKey of (2'S,5S,6'S,13'S)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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 VUVBFPRLJJMIRK-OMZZKUGDSA-N. The full InChI is InChI=1S/C38H40F3NO5/c1-25-7-6-19-36(2)33(31-17-13-27(21-29(43)14-10-25)22-32(31)34(44)28-8-4-3-5-9-28)18-20-37(36)24-42(35(45)47-37)23-26-11-15-30(16-12-26)46-38(39,40)41/h3-5,7-9,11-13,15-17,22,29,33,43H,6,10,14,18-21,23-24H2,1-2H3/t29-,33-,36-,37+/m0/s1.
What are the key properties of (2'S,5S,6'S,13'S)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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 647.73 g/mol, XLogP of 8.51, 5 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)-17'-benzoyl-13'-hydroxy-6',10'-dimethyl-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 6728904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).