17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C36H39F2NO4S — CID 3492525

IUPAC17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCC1=CCCC2(C)C(CCC23CN(CCc2cccs2)C(=O)O3)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C36H39F2NO4S/c1-23-5-3-15-35(2)30(13-16-36(35)22-39(34(42)43-36)17-14-27-6-4-18-44-27)28-11-8-24(19-26(40)10-7-23)20-29(28)33(41)25-9-12-31(37)32(38)21-25/h4-6,8-9,11-12,18,20-21,26,30,40H,3,7,10,13-17,19,22H2,1-2H3
InChIKeyXDNGIIITOHHQLI-UHFFFAOYSA-N
MW619.77 g/mol
LogP8.00
Rot. Bonds5

About 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 3492525) has the molecular formula C36H39F2NO4S and a molecular weight of 619.77 g/mol. Its IUPAC name is 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

Molecular Properties

Compound Name17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
PubChem CID3492525
Molecular FormulaC36H39F2NO4S
Molecular Weight619.77 g/mol
Exact Mass619.26
IUPAC Name17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCC1=CCCC2(C)C(CCC23CN(CCc2cccs2)C(=O)O3)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C36H39F2NO4S/c1-23-5-3-15-35(2)30(13-16-36(35)22-39(34(42)43-36)17-14-27-6-4-18-44-27)28-11-8-24(19-26(40)10-7-23)20-29(28)33(41)25-9-12-31(37)32(38)21-25/h4-6,8-9,11-12,18,20-21,26,30,40H,3,7,10,13-17,19,22H2,1-2H3
InChIKeyXDNGIIITOHHQLI-UHFFFAOYSA-N
XLogP8.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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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Related Compounds

1-[[5,13-Dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea
CID 3255270
(3,4-Difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3273585
17'-(3,4-Difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
CID 3274181
13'-Hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
CID 3274183
[5-[[2,3-Dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3367798
17'-(3,4-Difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
CID 3398725
(5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
CID 3403707
(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
CID 3413587
13'-Hydroxy-6',10'-dimethyl-3-propyl-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
CID 3444811
[5,13-Dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(2-thiophen-2-ylethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3542727
ethyl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
CID 3594078
N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide
CID 3600805

Frequently Asked Questions

What is the IUPAC name of 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 3492525) is 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is CC1=CCCC2(C)C(CCC23CN(CCc2cccs2)C(=O)O3)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.
What is the InChIKey of 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The InChIKey is XDNGIIITOHHQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F2NO4S/c1-23-5-3-15-35(2)30(13-16-36(35)22-39(34(42)43-36)17-14-27-6-4-18-44-27)28-11-8-24(19-26(40)10-7-23)20-29(28)33(41)25-9-12-31(37)32(38)21-25/h4-6,8-9,11-12,18,20-21,26,30,40H,3,7,10,13-17,19,22H2,1-2H3.
What are the key properties of 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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 619.77 g/mol, XLogP of 8.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)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 3492525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).