(2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-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 6728915

IUPAC(2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-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
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]23CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O3)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C44H44F3NO5/c1-29-9-8-23-42(2)39(22-24-43(42)28-48(41(51)53-43)27-30-15-19-34(20-16-30)52-44(45,46)47)36-21-17-31(25-33(49)18-14-29)26-38(36)40(50)37-13-7-6-12-35(37)32-10-4-3-5-11-32/h3-7,9-13,15-17,19-21,26,33,39,49H,8,14,18,22-25,27-28H2,1-2H3/t33-,39-,42-,43+/m0/s1
InChIKeyRSWHFYTZTKZXMT-GFSWVLIDSA-N
MW723.83 g/mol
LogP10.18
Rot. Bonds6

About (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-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'-(2-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 6728915) 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'-(2-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'-(2-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 CID6728915
Molecular FormulaC44H44F3NO5
Molecular Weight723.83 g/mol
Exact Mass723.32
IUPAC Name(2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-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
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]23CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O3)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C44H44F3NO5/c1-29-9-8-23-42(2)39(22-24-43(42)28-48(41(51)53-43)27-30-15-19-34(20-16-30)52-44(45,46)47)36-21-17-31(25-33(49)18-14-29)26-38(36)40(50)37-13-7-6-12-35(37)32-10-4-3-5-11-32/h3-7,9-13,15-17,19-21,26,33,39,49H,8,14,18,22-25,27-28H2,1-2H3/t33-,39-,42-,43+/m0/s1
InChIKeyRSWHFYTZTKZXMT-GFSWVLIDSA-N
XLogP10.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.83
LogP ≤ 510.18
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)-13'-hydroxy-6',10'-dimethyl-17'-(2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-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'-(2-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 6728915) is (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-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'-(2-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'-(2-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)c2ccccc2-c2ccccc2)C[C@@H](O)CC1.
What is the InChIKey of (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-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 RSWHFYTZTKZXMT-GFSWVLIDSA-N. The full InChI is InChI=1S/C44H44F3NO5/c1-29-9-8-23-42(2)39(22-24-43(42)28-48(41(51)53-43)27-30-15-19-34(20-16-30)52-44(45,46)47)36-21-17-31(25-33(49)18-14-29)26-38(36)40(50)37-13-7-6-12-35(37)32-10-4-3-5-11-32/h3-7,9-13,15-17,19-21,26,33,39,49H,8,14,18,22-25,27-28H2,1-2H3/t33-,39-,42-,43+/m0/s1.
What are the key properties of (2'S,5S,6'S,13'S)-13'-hydroxy-6',10'-dimethyl-17'-(2-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'-(2-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'-(2-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 6728915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).