2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid

C27H26N2O10S — CID 89049917

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1cc(NC(=S)NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C27H26N2O10S/c30-11-20(34)25(36)24(35)19(33)10-28-27(40)29-12-1-4-15(18(7-12)26(37)38)23-16-5-2-13(31)8-21(16)39-22-9-14(32)3-6-17(22)23/h1-9,19-20,24-25,30-31,33-36H,10-11H2,(H,37,38)(H2,28,29,40)/t19-,20-,24-,25-/m1/s1
InChIKeyRBOHNBQASQXKJE-GQUJEBGOSA-N
MW570.58 g/mol
LogP0.69
Rot. Bonds9

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid (PubChem CID 89049917) has the molecular formula C27H26N2O10S and a molecular weight of 570.58 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
PubChem CID89049917
Molecular FormulaC27H26N2O10S
Molecular Weight570.58 g/mol
Exact Mass570.13
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1cc(NC(=S)NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C27H26N2O10S/c30-11-20(34)25(36)24(35)19(33)10-28-27(40)29-12-1-4-15(18(7-12)26(37)38)23-16-5-2-13(31)8-21(16)39-22-9-14(32)3-6-17(22)23/h1-9,19-20,24-25,30-31,33-36H,10-11H2,(H,37,38)(H2,28,29,40)/t19-,20-,24-,25-/m1/s1
InChIKeyRBOHNBQASQXKJE-GQUJEBGOSA-N
XLogP0.69
TPSA212.95 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 50.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid (CID 89049917) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid is O=C(O)c1cc(NC(=S)NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid?
The InChIKey is RBOHNBQASQXKJE-GQUJEBGOSA-N. The full InChI is InChI=1S/C27H26N2O10S/c30-11-20(34)25(36)24(35)19(33)10-28-27(40)29-12-1-4-15(18(7-12)26(37)38)23-16-5-2-13(31)8-21(16)39-22-9-14(32)3-6-17(22)23/h1-9,19-20,24-25,30-31,33-36H,10-11H2,(H,37,38)(H2,28,29,40)/t19-,20-,24-,25-/m1/s1.
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid has a molecular weight of 570.58 g/mol, XLogP of 0.69, 9 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 89049917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).