17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C44H45ClF3NO7 — CID 3391614

IUPAC17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCOc1ccc(CN2CC3(CCC4c5ccc(cc5C(=O)c5ccc(-c6cc(C(F)(F)F)ccc6Cl)o5)CC(O)CCC(C)=CCCC43C)OC2=O)c(OC)c1
InChIInChI=1S/C44H45ClF3NO7/c1-26-6-5-18-42(2)35(17-19-43(42)25-49(41(52)56-43)24-28-9-12-31(53-3)23-39(28)54-4)32-13-8-27(20-30(50)11-7-26)21-33(32)40(51)38-16-15-37(55-38)34-22-29(44(46,47)48)10-14-36(34)45/h6,8-10,12-16,21-23,30,35,50H,5,7,11,17-20,24-25H2,1-4H3
InChIKeyJUPZQOYIOCESJT-UHFFFAOYSA-N
MW792.29 g/mol
LogP10.57
Rot. Bonds7

About 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 3391614) has the molecular formula C44H45ClF3NO7 and a molecular weight of 792.29 g/mol. Its IUPAC name is 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

Molecular Properties

Compound Name17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
PubChem CID3391614
Molecular FormulaC44H45ClF3NO7
Molecular Weight792.29 g/mol
Exact Mass791.28
IUPAC Name17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCOc1ccc(CN2CC3(CCC4c5ccc(cc5C(=O)c5ccc(-c6cc(C(F)(F)F)ccc6Cl)o5)CC(O)CCC(C)=CCCC43C)OC2=O)c(OC)c1
InChIInChI=1S/C44H45ClF3NO7/c1-26-6-5-18-42(2)35(17-19-43(42)25-49(41(52)56-43)24-28-9-12-31(53-3)23-39(28)54-4)32-13-8-27(20-30(50)11-7-26)21-33(32)40(51)38-16-15-37(55-38)34-22-29(44(46,47)48)10-14-36(34)45/h6,8-10,12-16,21-23,30,35,50H,5,7,11,17-20,24-25H2,1-4H3
InChIKeyJUPZQOYIOCESJT-UHFFFAOYSA-N
XLogP10.57
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.29
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[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

naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3268594
ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
CID 3284041
N-benzyl-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3292965
[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3303246
[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3304569
N-benzyl-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3363295
N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 3384755
[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 3392454
1-[[17-[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 3396150
(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate
CID 3451557
1-[[17-[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea
CID 3451636
N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3483078

Frequently Asked Questions

What is the IUPAC name of 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[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'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 3391614) is 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[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'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[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'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is COc1ccc(CN2CC3(CCC4c5ccc(cc5C(=O)c5ccc(-c6cc(C(F)(F)F)ccc6Cl)o5)CC(O)CCC(C)=CCCC43C)OC2=O)c(OC)c1.
What is the InChIKey of 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The InChIKey is JUPZQOYIOCESJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClF3NO7/c1-26-6-5-18-42(2)35(17-19-43(42)25-49(41(52)56-43)24-28-9-12-31(53-3)23-39(28)54-4)32-13-8-27(20-30(50)11-7-26)21-33(32)40(51)38-16-15-37(55-38)34-22-29(44(46,47)48)10-14-36(34)45/h6,8-10,12-16,21-23,30,35,50H,5,7,11,17-20,24-25H2,1-4H3.
What are the key properties of 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[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 792.29 g/mol, XLogP of 10.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethylspiro[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 3391614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).