4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid

C22H27NO22S3 — CID 167146505

IUPAC4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
SMILESCc1cc(=O)oc2cc(OC3OC(C(=O)O)C(OC4OC(COS(=O)(=O)O)C(O)C(OS(=O)(=O)O)C4NS(=O)(=O)O)C(O)C3O)ccc12
InChIInChI=1S/C22H27NO22S3/c1-7-4-12(24)41-10-5-8(2-3-9(7)10)40-22-16(27)15(26)18(19(44-22)20(28)29)43-21-13(23-46(30,31)32)17(45-48(36,37)38)14(25)11(42-21)6-39-47(33,34)35/h2-5,11,13-19,21-23,25-27H,6H2,1H3,(H,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKeyQUEZNVRVWBPUNV-UHFFFAOYSA-N
MW753.64 g/mol
LogP-3.75
Rot. Bonds12

About 4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid

4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid (PubChem CID 167146505) has the molecular formula C22H27NO22S3 and a molecular weight of 753.64 g/mol. Its IUPAC name is 4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
PubChem CID167146505
Molecular FormulaC22H27NO22S3
Molecular Weight753.64 g/mol
Exact Mass753.02
IUPAC Name4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
SMILESCc1cc(=O)oc2cc(OC3OC(C(=O)O)C(OC4OC(COS(=O)(=O)O)C(O)C(OS(=O)(=O)O)C4NS(=O)(=O)O)C(O)C3O)ccc12
InChIInChI=1S/C22H27NO22S3/c1-7-4-12(24)41-10-5-8(2-3-9(7)10)40-22-16(27)15(26)18(19(44-22)20(28)29)43-21-13(23-46(30,31)32)17(45-48(36,37)38)14(25)11(42-21)6-39-47(33,34)35/h2-5,11,13-19,21-23,25-27H,6H2,1H3,(H,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKeyQUEZNVRVWBPUNV-UHFFFAOYSA-N
XLogP-3.75
TPSA358.72 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.64
LogP ≤ 5-3.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
The IUPAC name of 4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid (CID 167146505) is 4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for 4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
The canonical SMILES for 4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid is Cc1cc(=O)oc2cc(OC3OC(C(=O)O)C(OC4OC(COS(=O)(=O)O)C(O)C(OS(=O)(=O)O)C4NS(=O)(=O)O)C(O)C3O)ccc12.
What is the InChIKey of 4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
The InChIKey is QUEZNVRVWBPUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO22S3/c1-7-4-12(24)41-10-5-8(2-3-9(7)10)40-22-16(27)15(26)18(19(44-22)20(28)29)43-21-13(23-46(30,31)32)17(45-48(36,37)38)14(25)11(42-21)6-39-47(33,34)35/h2-5,11,13-19,21-23,25-27H,6H2,1H3,(H,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38).
What are the key properties of 4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid has a molecular weight of 753.64 g/mol, XLogP of -3.75, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-[5-hydroxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 167146505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).