6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid

C48H66N3O6S+ — CID 76577331

IUPAC6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid
SMILESCC1(C)C2=[N+](CCCCCC(=O)NCC(CCCCCC(=O)O)CNCCCCCCC3(C)C(=CC=CC=CC=C2)Cc2ccccc23)c2ccc(SOOO)cc21
InChIInChI=1S/C48H65N3O6S/c1-47(2)42-34-40(58-57-56-55)28-29-43(42)51-32-20-10-14-26-45(52)50-36-37(21-11-9-15-27-46(53)54)35-49-31-19-8-7-18-30-48(3)39(33-38-22-16-17-24-41(38)48)23-12-5-4-6-13-25-44(47)51/h4-6,12-13,16-17,22-25,28-29,34,37,49H,7-11,14-15,18-21,26-27,30-33,35-36H2,1-3H3,(H2-,50,52,53,54,55)/p+1
InChIKeyQXEJBZAIBSTNFU-UHFFFAOYSA-O
MW813.14 g/mol
LogP10.48
Rot. Bonds9

About 6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid

6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid (PubChem CID 76577331) has the molecular formula C48H66N3O6S+ and a molecular weight of 813.14 g/mol. Its IUPAC name is 6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid.

Molecular Properties

Compound Name6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid
PubChem CID76577331
Molecular FormulaC48H66N3O6S+
Molecular Weight813.14 g/mol
Exact Mass812.47
IUPAC Name6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid
SMILESCC1(C)C2=[N+](CCCCCC(=O)NCC(CCCCCC(=O)O)CNCCCCCCC3(C)C(=CC=CC=CC=C2)Cc2ccccc23)c2ccc(SOOO)cc21
InChIInChI=1S/C48H65N3O6S/c1-47(2)42-34-40(58-57-56-55)28-29-43(42)51-32-20-10-14-26-45(52)50-36-37(21-11-9-15-27-46(53)54)35-49-31-19-8-7-18-30-48(3)39(33-38-22-16-17-24-41(38)48)23-12-5-4-6-13-25-44(47)51/h4-6,12-13,16-17,22-25,28-29,34,37,49H,7-11,14-15,18-21,26-27,30-33,35-36H2,1-3H3,(H2-,50,52,53,54,55)/p+1
InChIKeyQXEJBZAIBSTNFU-UHFFFAOYSA-O
XLogP10.48
TPSA120.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.14
LogP ≤ 510.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid with MolForge

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Related Compounds

1-(5-carboxypentyl)-3,3-dimethyl-2-[(1E)-2-(phenylamino)ethenyl]-3H-indol-1-ium-5-sulfonate
CID 56766056
sodium 3-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-(5-carboxypentyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate
CID 23586388
6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid
CID 23586389
6-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 51715446
6-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 56766057
(2E,4E)-39-(5-carboxypentyl)-15,39-dimethyl-21,26-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,25-triaza-32-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1(32),2,4,9(14),10,12,33(38),34,36-nonaene-36-sulfonate
CID 57745420
1-(6-Ethoxy-6-oxohexyl)-2,3-dimethyl-3-[6-oxo-6-[2-[6-[2,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoylamino]ethylamino]hexyl]indol-1-ium-5-sulfonic acid
CID 57828860
6-[(1E,3E,5E,7E)-10,10,35-trimethyl-13-oxidoperoxysulfanyl-23-oxo-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid
CID 57828863
6-[(1E,3E,5E)-15,39-dimethyl-36-oxidoperoxysulfanyl-21,26-dioxo-12-sulfo-8-[3-(trioxidanylsulfanyl)propyl]-22,25,32-triaza-8-azoniapentacyclo[30.7.0.07,15.09,14.033,38]nonatriaconta-1,3,5,7,9(14),10,12,33(38),34,36-decaen-39-yl]hexanoic acid
CID 57828868
6-[(2E,4Z)-13,38,38-trimethyl-35-oxidoperoxysulfanyl-19,25-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,24-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaen-22-yl]hexanoic acid
CID 57828873
6-[(2E,4Z)-13,37,37-trimethyl-34-oxidoperoxysulfanyl-19,24-dioxo-10-sulfo-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaen-6-yl]hexanoic acid
CID 57828903
6-[(2E,4E,6Z)-15,40,40-trimethyl-37-oxidoperoxysulfanyl-21,27-dioxo-12-sulfo-8-(3-sulfopropyl)-8,22,26-triaza-33-azoniapentacyclo[31.7.0.07,15.09,14.034,39]tetraconta-1(33),2,4,6,9(14),10,12,34(39),35,37-decaen-24-yl]hexanoic acid
CID 57828926

Frequently Asked Questions

What is the IUPAC name of 6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid?
The IUPAC name of 6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid (CID 76577331) is 6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid.
What is the SMILES notation for 6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid?
The canonical SMILES for 6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid is CC1(C)C2=[N+](CCCCCC(=O)NCC(CCCCCC(=O)O)CNCCCCCCC3(C)C(=CC=CC=CC=C2)Cc2ccccc23)c2ccc(SOOO)cc21.
What is the InChIKey of 6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid?
The InChIKey is QXEJBZAIBSTNFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H65N3O6S/c1-47(2)42-34-40(58-57-56-55)28-29-43(42)51-32-20-10-14-26-45(52)50-36-37(21-11-9-15-27-46(53)54)35-49-31-19-8-7-18-30-48(3)39(33-38-22-16-17-24-41(38)48)23-12-5-4-6-13-25-44(47)51/h4-6,12-13,16-17,22-25,28-29,34,37,49H,7-11,14-15,18-21,26-27,30-33,35-36H2,1-3H3,(H2-,50,52,53,54,55)/p+1.
What are the key properties of 6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid?
6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid has a molecular weight of 813.14 g/mol, XLogP of 10.48, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10,10,35-trimethyl-23-oxo-13-(trioxidanylsulfanyl)-24,28-diaza-17-azoniapentacyclo[33.7.0.09,17.011,16.036,41]dotetraconta-1,3,5,7,9(17),11(16),12,14,36,38,40-undecaen-26-yl]hexanoic acid is sourced from PubChem (CID 76577331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).