2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid

C49H44N2O18S4 — CID 134212526

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cc(NC(=S)NC2=CC3CC4C=C(S(=O)(=O)O)C=C(CC5C=C(S(=O)(=O)O)C=C(CC6=CC(S(=O)(=O)O)=CC(CC(=C2)C3O)C6O)C5O)C4O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C49H44N2O18S4/c52-32-2-5-38-41(20-32)69-42-21-33(53)3-6-39(42)43(38)37-4-1-30(19-40(37)48(58)59)50-49(70)51-31-11-22-7-24-13-34(71(60,61)62)15-26(45(24)55)9-28-17-36(73(66,67)68)18-29(47(28)57)10-27-16-35(72(63,64)65)14-25(46(27)56)8-23(12-31)44(22)54/h1-6,11-22,24-25,28,44-47,52,54-57H,7-10H2,(H,58,59)(H2,50,51,70)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKeyOLBUYMSWXYOYIF-UHFFFAOYSA-N
MW1077.15 g/mol
LogP4.70
Rot. Bonds7

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid (PubChem CID 134212526) has the molecular formula C49H44N2O18S4 and a molecular weight of 1077.15 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid
PubChem CID134212526
Molecular FormulaC49H44N2O18S4
Molecular Weight1077.15 g/mol
Exact Mass1076.15
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cc(NC(=S)NC2=CC3CC4C=C(S(=O)(=O)O)C=C(CC5C=C(S(=O)(=O)O)C=C(CC6=CC(S(=O)(=O)O)=CC(CC(=C2)C3O)C6O)C5O)C4O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C49H44N2O18S4/c52-32-2-5-38-41(20-32)69-42-21-33(53)3-6-39(42)43(38)37-4-1-30(19-40(37)48(58)59)50-49(70)51-31-11-22-7-24-13-34(71(60,61)62)15-26(45(24)55)9-28-17-36(73(66,67)68)18-29(47(28)57)10-27-16-35(72(63,64)65)14-25(46(27)56)8-23(12-31)44(22)54/h1-6,11-22,24-25,28,44-47,52,54-57H,7-10H2,(H,58,59)(H2,50,51,70)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKeyOLBUYMSWXYOYIF-UHFFFAOYSA-N
XLogP4.70
TPSA355.83 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.15
LogP ≤ 54.70
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid with MolForge

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Related Compounds

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2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
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2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
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2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid
CID 11216333
5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
CID 159137947
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89049917
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid (CID 134212526) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid is O=C(O)c1cc(NC(=S)NC2=CC3CC4C=C(S(=O)(=O)O)C=C(CC5C=C(S(=O)(=O)O)C=C(CC6=CC(S(=O)(=O)O)=CC(CC(=C2)C3O)C6O)C5O)C4O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid?
The InChIKey is OLBUYMSWXYOYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N2O18S4/c52-32-2-5-38-41(20-32)69-42-21-33(53)3-6-39(42)43(38)37-4-1-30(19-40(37)48(58)59)50-49(70)51-31-11-22-7-24-13-34(71(60,61)62)15-26(45(24)55)9-28-17-36(73(66,67)68)18-29(47(28)57)10-27-16-35(72(63,64)65)14-25(46(27)56)8-23(12-31)44(22)54/h1-6,11-22,24-25,28,44-47,52,54-57H,7-10H2,(H,58,59)(H2,50,51,70)(H,60,61,62)(H,63,64,65)(H,66,67,68).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid has a molecular weight of 1077.15 g/mol, XLogP of 4.70, 7 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(25,26,27,28-tetrahydroxy-11,17,23-trisulfo-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-3,5,10,12,16,18,21,23-octaenyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 134212526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).