CID 6398588

C11H18AlO38S8-8 — CID 6398588

IUPAC—
SMILESO.O.O.O=S(=O)([O-])OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)[O-])O[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Al]
InChIInChI=1S/C11H20O35S8.Al.3H2O/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35;;;;/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;3*1H2/p-8/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;/m1..../s1
InChIKeyDQKXYJHFQIDOLY-GCYOXPPQSA-F
MW1041.75 g/mol
LogP-12.42
Rot. Bonds20

About CID 6398588

CID 6398588 (PubChem CID 6398588) has the molecular formula C11H18AlO38S8-8 and a molecular weight of 1041.75 g/mol.

Molecular Properties

Compound NameCID 6398588
PubChem CID6398588
Molecular FormulaC11H18AlO38S8-8
Molecular Weight1041.75 g/mol
Exact Mass1040.71
IUPAC Name—
SMILESO.O.O.O=S(=O)([O-])OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)[O-])O[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Al]
InChIInChI=1S/C11H20O35S8.Al.3H2O/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35;;;;/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;3*1H2/p-8/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;/m1..../s1
InChIKeyDQKXYJHFQIDOLY-GCYOXPPQSA-F
XLogP-12.42
TPSA653.63 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.75
LogP ≤ 5-12.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

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Related Compounds

CID 132775068
CID 132775068
octapotassium;[(2R,3R,4S,5R)-6-[(2S,3S,4R,5R)-3,4-disulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-2-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 71752278
[(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 124915987
octasodium;[(2R,3R,4S,5R,6R)-3,5-disulfonatooxy-2-(sulfonatooxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-4-yl] sulfate
CID 173251098
CID 16698647
CID 16698647
heptapotassium;[(2R,3R,4R,5R)-2,5-bis(sulfonatooxymethyl)-4-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxolan-3-yl] sulfate
CID 11549891
heptasodium;[(2R,3R,4R,5R)-2,5-bis(sulfonatooxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxolan-3-yl] sulfate
CID 11629449
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] hydrogen sulfate
CID 11658270
trihydroxy-[4-(trihydroxy-λ4-sulfanyl)oxy-2,5-bis[(trihydroxy-λ4-sulfanyl)oxymethyl]-2-[3,4,5-tris[(trihydroxy-λ4-sulfanyl)oxy]-6-[(trihydroxy-λ4-sulfanyl)oxymethyl]oxan-2-yl]oxyoxolan-3-yl]oxy-λ4-sulfane
CID 45040433
octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 154703661
[(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 91930139
tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 11586295

Frequently Asked Questions

What is the IUPAC name of CID 6398588?
The IUPAC name of CID 6398588 (CID 6398588) is not available.
What is the SMILES notation for CID 6398588?
The canonical SMILES for CID 6398588 is O.O.O.O=S(=O)([O-])OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)[O-])O[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Al].
What is the InChIKey of CID 6398588?
The InChIKey is DQKXYJHFQIDOLY-GCYOXPPQSA-F. The full InChI is InChI=1S/C11H20O35S8.Al.3H2O/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35;;;;/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;3*1H2/p-8/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;/m1..../s1.
What are the key properties of CID 6398588?
CID 6398588 has a molecular weight of 1041.75 g/mol, XLogP of -12.42, 20 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6398588 is sourced from PubChem (CID 6398588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).