5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate

C198H236N2O40S3 — CID 162128483

IUPAC5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(OC(=O)C(C)(C)CC(C)(C)C(=O)OCCO)cc6)cc5)cc4)cc3)cc2)cc1)C(=O)OCCO.CN(C)CCOC(=O)C(C)(C)CC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(OC(=O)C(C)(C)CC(C)(C)C(=O)OCCN(C)C)cc6)cc5)cc4)cc3)cc2)cc1.COCCOC(=O)C(C)(C)CC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(OC(=O)C(C)(C)CC(C)(C)C(=O)OCCOC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C68H84N2O12S.C66H78O14S.C64H74O14S/c1-63(2,59(71)77-43-41-69(13)14)45-65(5,6)61(73)81-55-29-21-49(22-30-55)67(9,10)47-17-25-51(26-18-47)79-53-33-37-57(38-34-53)83(75,76)58-39-35-54(36-40-58)80-52-27-19-48(20-28-52)68(11,12)50-23-31-56(32-24-50)82-62(74)66(7,8)46-64(3,4)60(72)78-44-42-70(15)16;1-61(2,57(67)75-41-39-73-13)43-63(5,6)59(69)79-53-27-19-47(20-28-53)65(9,10)45-15-23-49(24-16-45)77-51-31-35-55(36-32-51)81(71,72)56-37-33-52(34-38-56)78-50-25-17-46(18-26-50)66(11,12)48-21-29-54(30-22-48)80-60(70)64(7,8)44-62(3,4)58(68)76-42-40-74-14;1-59(2,55(67)73-39-37-65)41-61(5,6)57(69)77-51-25-17-45(18-26-51)63(9,10)43-13-21-47(22-14-43)75-49-29-33-53(34-30-49)79(71,72)54-35-31-50(32-36-54)76-48-23-15-44(16-24-48)64(11,12)46-19-27-52(28-20-46)78-58(70)62(7,8)42-60(3,4)56(68)74-40-38-66/h17-40H,41-46H2,1-16H3;15-38H,39-44H2,1-14H3;13-36,65-66H,37-42H2,1-12H3
InChIKeyZIIWGBHTJTZLKP-UHFFFAOYSA-N
MW3380.24 g/mol
LogP40.01
Rot. Bonds76

About 5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate

5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate (PubChem CID 162128483) has the molecular formula C198H236N2O40S3 and a molecular weight of 3380.24 g/mol. Its IUPAC name is 5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate.

Molecular Properties

Compound Name5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate
PubChem CID162128483
Molecular FormulaC198H236N2O40S3
Molecular Weight3380.24 g/mol
Exact Mass3377.57
IUPAC Name5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(OC(=O)C(C)(C)CC(C)(C)C(=O)OCCO)cc6)cc5)cc4)cc3)cc2)cc1)C(=O)OCCO.CN(C)CCOC(=O)C(C)(C)CC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(OC(=O)C(C)(C)CC(C)(C)C(=O)OCCN(C)C)cc6)cc5)cc4)cc3)cc2)cc1.COCCOC(=O)C(C)(C)CC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(OC(=O)C(C)(C)CC(C)(C)C(=O)OCCOC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C68H84N2O12S.C66H78O14S.C64H74O14S/c1-63(2,59(71)77-43-41-69(13)14)45-65(5,6)61(73)81-55-29-21-49(22-30-55)67(9,10)47-17-25-51(26-18-47)79-53-33-37-57(38-34-53)83(75,76)58-39-35-54(36-40-58)80-52-27-19-48(20-28-52)68(11,12)50-23-31-56(32-24-50)82-62(74)66(7,8)46-64(3,4)60(72)78-44-42-70(15)16;1-61(2,57(67)75-41-39-73-13)43-63(5,6)59(69)79-53-27-19-47(20-28-53)65(9,10)45-15-23-49(24-16-45)77-51-31-35-55(36-32-51)81(71,72)56-37-33-52(34-38-56)78-50-25-17-46(18-26-50)66(11,12)48-21-29-54(30-22-48)80-60(70)64(7,8)44-62(3,4)58(68)76-42-40-74-14;1-59(2,55(67)73-39-37-65)41-61(5,6)57(69)77-51-25-17-45(18-26-51)63(9,10)43-13-21-47(22-14-43)75-49-29-33-53(34-30-49)79(71,72)54-35-31-50(32-36-54)76-48-23-15-44(16-24-48)64(11,12)46-19-27-52(28-20-46)78-58(70)62(7,8)42-60(3,4)56(68)74-40-38-66/h17-40H,41-46H2,1-16H3;15-38H,39-44H2,1-14H3;13-36,65-66H,37-42H2,1-12H3
InChIKeyZIIWGBHTJTZLKP-UHFFFAOYSA-N
XLogP40.01
TPSA538.80 Ų
H-Bond Donors2
H-Bond Acceptors42
Rotatable Bonds76
Heavy Atoms243
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003380.24
LogP ≤ 540.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate with MolForge

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Related Compounds

1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 58453449
1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate
CID 58453450
5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate
CID 58453451
1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 3-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 58453455
1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 58453456
5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 58453457
1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate
CID 58453458
1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 58453459
1-O-[4-[2-[4-[4-[4-[4-[2-[4-[4-bromo-5-(2-hydroxyethoxy)-2,2,4-trimethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-hydroxyethyl) 4-bromo-2,2,4-trimethylpentanedioate
CID 58453462
5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 58453464
Benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium
CID 58453465
2-[4-[2-[4-(1-Cyano-2-methoxy-2-oxoethylidene)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoethylidene]-1-pyridinyl]ethyl 4,4-bis[4-[4-(benzenesulfonyl)phenoxy]phenyl]pentanoate
CID 58703869

Frequently Asked Questions

What is the IUPAC name of 5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate?
The IUPAC name of 5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate (CID 162128483) is 5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate.
What is the SMILES notation for 5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate?
The canonical SMILES for 5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate is CC(C)(CC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(OC(=O)C(C)(C)CC(C)(C)C(=O)OCCO)cc6)cc5)cc4)cc3)cc2)cc1)C(=O)OCCO.CN(C)CCOC(=O)C(C)(C)CC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(OC(=O)C(C)(C)CC(C)(C)C(=O)OCCN(C)C)cc6)cc5)cc4)cc3)cc2)cc1.COCCOC(=O)C(C)(C)CC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(OC(=O)C(C)(C)CC(C)(C)C(=O)OCCOC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate?
The InChIKey is ZIIWGBHTJTZLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H84N2O12S.C66H78O14S.C64H74O14S/c1-63(2,59(71)77-43-41-69(13)14)45-65(5,6)61(73)81-55-29-21-49(22-30-55)67(9,10)47-17-25-51(26-18-47)79-53-33-37-57(38-34-53)83(75,76)58-39-35-54(36-40-58)80-52-27-19-48(20-28-52)68(11,12)50-23-31-56(32-24-50)82-62(74)66(7,8)46-64(3,4)60(72)78-44-42-70(15)16;1-61(2,57(67)75-41-39-73-13)43-63(5,6)59(69)79-53-27-19-47(20-28-53)65(9,10)45-15-23-49(24-16-45)77-51-31-35-55(36-32-51)81(71,72)56-37-33-52(34-38-56)78-50-25-17-46(18-26-50)66(11,12)48-21-29-54(30-22-48)80-60(70)64(7,8)44-62(3,4)58(68)76-42-40-74-14;1-59(2,55(67)73-39-37-65)41-61(5,6)57(69)77-51-25-17-45(18-26-51)63(9,10)43-13-21-47(22-14-43)75-49-29-33-53(34-30-49)79(71,72)54-35-31-50(32-36-54)76-48-23-15-44(16-24-48)64(11,12)46-19-27-52(28-20-46)78-58(70)62(7,8)42-60(3,4)56(68)74-40-38-66/h17-40H,41-46H2,1-16H3;15-38H,39-44H2,1-14H3;13-36,65-66H,37-42H2,1-12H3.
What are the key properties of 5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate?
5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate has a molecular weight of 3380.24 g/mol, XLogP of 40.01, 76 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-[2-(dimethylamino)ethoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-hydroxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate;5-O-[4-[2-[4-[4-[4-[4-[2-[4-[5-(2-methoxyethoxy)-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 1-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate is sourced from PubChem (CID 162128483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).