[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C43H43ClF3NO5S2 — CID 4060824

IUPAC[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCCOc1ccc2nc(SCC3(O)CCC4c5ccc(cc5C(=O)c5ccc(-c6cc(C(F)(F)F)ccc6Cl)o5)CC(O)CCC(C)=CCCC43C)sc2c1
InChIInChI=1S/C43H43ClF3NO5S2/c1-4-52-29-11-14-35-38(23-29)55-40(48-35)54-24-42(51)19-17-33-30-12-8-26(20-28(49)10-7-25(2)6-5-18-41(33,42)3)21-31(30)39(50)37-16-15-36(53-37)32-22-27(43(45,46)47)9-13-34(32)44/h6,8-9,11-16,21-23,28,33,49,51H,4-5,7,10,17-20,24H2,1-3H3
InChIKeyCQKMDNRMIRJJBB-UHFFFAOYSA-N
MW810.40 g/mol
LogP11.69
Rot. Bonds8

About [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 4060824) has the molecular formula C43H43ClF3NO5S2 and a molecular weight of 810.40 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

Compound Name[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
PubChem CID4060824
Molecular FormulaC43H43ClF3NO5S2
Molecular Weight810.40 g/mol
Exact Mass809.22
IUPAC Name[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
SMILESCCOc1ccc2nc(SCC3(O)CCC4c5ccc(cc5C(=O)c5ccc(-c6cc(C(F)(F)F)ccc6Cl)o5)CC(O)CCC(C)=CCCC43C)sc2c1
InChIInChI=1S/C43H43ClF3NO5S2/c1-4-52-29-11-14-35-38(23-29)55-40(48-35)54-24-42(51)19-17-33-30-12-8-26(20-28(49)10-7-25(2)6-5-18-41(33,42)3)21-31(30)39(50)37-16-15-36(53-37)32-22-27(43(45,46)47)9-13-34(32)44/h6,8-9,11-16,21-23,28,33,49,51H,4-5,7,10,17-20,24H2,1-3H3
InChIKeyCQKMDNRMIRJJBB-UHFFFAOYSA-N
XLogP11.69
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.40
LogP ≤ 511.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone with MolForge

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Related Compounds

[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
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-(naphthalen-1-ylmethyl)acetamide
CID 5004302
[(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
CID 6725378
[(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 6728045
[(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone
CID 6725374
[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone
CID 5058767
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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-propan-2-ylurea
CID 4547856
17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
CID 5009588
1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 6725353
N-[[(2S,5S,6S,13S)-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]-2-(3,4-dimethoxyphenyl)-N-propylacetamide
CID 6727186
[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 4990857
N-benzyl-N-[[(2S,5S,6S,13S)-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]-2-(3,4-dimethoxyphenyl)acetamide
CID 6727946

Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 4060824) is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.
What is the SMILES notation for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The canonical SMILES for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CCOc1ccc2nc(SCC3(O)CCC4c5ccc(cc5C(=O)c5ccc(-c6cc(C(F)(F)F)ccc6Cl)o5)CC(O)CCC(C)=CCCC43C)sc2c1.
What is the InChIKey of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
The InChIKey is CQKMDNRMIRJJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43ClF3NO5S2/c1-4-52-29-11-14-35-38(23-29)55-40(48-35)54-24-42(51)19-17-33-30-12-8-26(20-28(49)10-7-25(2)6-5-18-41(33,42)3)21-31(30)39(50)37-16-15-36(53-37)32-22-27(43(45,46)47)9-13-34(32)44/h6,8-9,11-16,21-23,28,33,49,51H,4-5,7,10,17-20,24H2,1-3H3.
What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?
[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 810.40 g/mol, XLogP of 11.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 4060824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).