(2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-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

C40H40F3NO5S — CID 6728907

IUPAC(2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-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)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C40H40F3NO5S/c1-25-6-5-18-38(2)33(17-19-39(38)24-44(37(47)49-39)23-26-10-14-30(15-11-26)48-40(41,42)43)31-16-12-27(20-29(45)13-9-25)21-32(31)36(46)35-22-28-7-3-4-8-34(28)50-35/h3-4,6-8,10-12,14-16,21-22,29,33,45H,5,9,13,17-20,23-24H2,1-2H3/t29-,33-,38-,39+/m0/s1
InChIKeyGTHUGEBNRMTYML-SMCRZOQGSA-N
MW703.82 g/mol
LogP9.73
Rot. Bonds5

About (2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-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'-(1-benzothiophene-2-carbonyl)-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 6728907) has the molecular formula C40H40F3NO5S and a molecular weight of 703.82 g/mol. Its IUPAC name is (2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-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'-(1-benzothiophene-2-carbonyl)-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 CID6728907
Molecular FormulaC40H40F3NO5S
Molecular Weight703.82 g/mol
Exact Mass703.26
IUPAC Name(2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-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)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C40H40F3NO5S/c1-25-6-5-18-38(2)33(17-19-39(38)24-44(37(47)49-39)23-26-10-14-30(15-11-26)48-40(41,42)43)31-16-12-27(20-29(45)13-9-25)21-32(31)36(46)35-22-28-7-3-4-8-34(28)50-35/h3-4,6-8,10-12,14-16,21-22,29,33,45H,5,9,13,17-20,23-24H2,1-2H3/t29-,33-,38-,39+/m0/s1
InChIKeyGTHUGEBNRMTYML-SMCRZOQGSA-N
XLogP9.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.82
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-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'-(1-benzothiophene-2-carbonyl)-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'-(1-benzothiophene-2-carbonyl)-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 6728907) is (2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-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'-(1-benzothiophene-2-carbonyl)-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'-(1-benzothiophene-2-carbonyl)-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)c2cc3ccccc3s2)C[C@@H](O)CC1.
What is the InChIKey of (2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-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 GTHUGEBNRMTYML-SMCRZOQGSA-N. The full InChI is InChI=1S/C40H40F3NO5S/c1-25-6-5-18-38(2)33(17-19-39(38)24-44(37(47)49-39)23-26-10-14-30(15-11-26)48-40(41,42)43)31-16-12-27(20-29(45)13-9-25)21-32(31)36(46)35-22-28-7-3-4-8-34(28)50-35/h3-4,6-8,10-12,14-16,21-22,29,33,45H,5,9,13,17-20,23-24H2,1-2H3/t29-,33-,38-,39+/m0/s1.
What are the key properties of (2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-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'-(1-benzothiophene-2-carbonyl)-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 703.82 g/mol, XLogP of 9.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,5S,6'S,13'S)-17'-(1-benzothiophene-2-carbonyl)-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 6728907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).