2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid

C60H73N3O8S — CID 25067869

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid
SMILESCC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccc(CCC(=O)NCCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2C1=O
InChIInChI=1S/C60H73N3O8S/c1-37(2)13-10-14-38(3)15-11-16-39(4)17-12-18-40(5)19-25-46-41(6)57(67)51-33-42(20-26-48(51)58(46)68)21-30-55(66)61-31-8-7-9-32-62-60(72)63-43-22-27-47(52(34-43)59(69)70)56-49-28-23-44(64)35-53(49)71-54-36-45(65)24-29-50(54)56/h19-20,22-24,26-29,33-39,64H,7-18,21,25,30-32H2,1-6H3,(H,61,66)(H,69,70)(H2,62,63,72)/b40-19+
InChIKeyNCOATHSDGWTPJY-XLDFTUSDSA-N
MW996.32 g/mol
LogP13.65
Rot. Bonds26

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid (PubChem CID 25067869) has the molecular formula C60H73N3O8S and a molecular weight of 996.32 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid
PubChem CID25067869
Molecular FormulaC60H73N3O8S
Molecular Weight996.32 g/mol
Exact Mass995.51
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid
SMILESCC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccc(CCC(=O)NCCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2C1=O
InChIInChI=1S/C60H73N3O8S/c1-37(2)13-10-14-38(3)15-11-16-39(4)17-12-18-40(5)19-25-46-41(6)57(67)51-33-42(20-26-48(51)58(46)68)21-30-55(66)61-31-8-7-9-32-62-60(72)63-43-22-27-47(52(34-43)59(69)70)56-49-28-23-44(64)35-53(49)71-54-36-45(65)24-29-50(54)56/h19-20,22-24,26-29,33-39,64H,7-18,21,25,30-32H2,1-6H3,(H,61,66)(H,69,70)(H2,62,63,72)/b40-19+
InChIKeyNCOATHSDGWTPJY-XLDFTUSDSA-N
XLogP13.65
TPSA175.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.32
LogP ≤ 513.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid (CID 25067869) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid is CC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccc(CCC(=O)NCCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2C1=O.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid?
The InChIKey is NCOATHSDGWTPJY-XLDFTUSDSA-N. The full InChI is InChI=1S/C60H73N3O8S/c1-37(2)13-10-14-38(3)15-11-16-39(4)17-12-18-40(5)19-25-46-41(6)57(67)51-33-42(20-26-48(51)58(46)68)21-30-55(66)61-31-8-7-9-32-62-60(72)63-43-22-27-47(52(34-43)59(69)70)56-49-28-23-44(64)35-53(49)71-54-36-45(65)24-29-50(54)56/h19-20,22-24,26-29,33-39,64H,7-18,21,25,30-32H2,1-6H3,(H,61,66)(H,69,70)(H2,62,63,72)/b40-19+.
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid has a molecular weight of 996.32 g/mol, XLogP of 13.65, 26 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[5-[3-[7-methyl-5,8-dioxo-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalen-2-yl]propanoylamino]pentylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 25067869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).