[(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate

C38H61O46S7-7 — CID 159610079

IUPAC[(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
SMILESCOC1C(OS(=O)(=O)[O-])COC(C(=O)O)[C@@H]1O[C@@H]1OC(COS(=O)(=O)[O-])CC(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-].COC1CC(COS(=O)(=O)[O-])O[C@H](C)C1OS(=O)(=O)[O-].COC1COC(C(=O)O)[C@H](O[C@@H]2OC(COS(=O)(=O)[O-])[C@@H](OC)C(OC)C2OC)C1OC
InChIInChI=1S/C17H30O14S.C13H22O22S4.C8H16O10S2/c1-23-8-6-28-14(16(18)19)13(10(8)24-2)31-17-15(27-5)12(26-4)11(25-3)9(30-17)7-29-32(20,21)22;1-28-8-7(34-38(22,23)24)4-29-11(12(14)15)10(8)32-13-9(35-39(25,26)27)6(33-37(19,20)21)2-5(31-13)3-30-36(16,17)18;1-5-8(18-20(12,13)14)7(15-2)3-6(17-5)4-16-19(9,10)11/h8-15,17H,6-7H2,1-5H3,(H,18,19)(H,20,21,22);5-11,13H,2-4H2,1H3,(H,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27);5-8H,3-4H2,1-2H3,(H,9,10,11)(H,12,13,14)/p-7/t8?,9?,10?,11-,12?,13-,14?,15?,17+;5?,6?,7?,8?,9?,10-,11?,13+;5-,6?,7?,8?/m111/s1
InChIKeyMMORLPBSAGKQTA-MQGDZIOZSA-G
MW1478.33 g/mol
LogP-8.37
Rot. Bonds30

About [(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate

[(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate (PubChem CID 159610079) has the molecular formula C38H61O46S7-7 and a molecular weight of 1478.33 g/mol. Its IUPAC name is [(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate.

Molecular Properties

Compound Name[(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
PubChem CID159610079
Molecular FormulaC38H61O46S7-7
Molecular Weight1478.33 g/mol
Exact Mass1477.05
IUPAC Name[(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
SMILESCOC1C(OS(=O)(=O)[O-])COC(C(=O)O)[C@@H]1O[C@@H]1OC(COS(=O)(=O)[O-])CC(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-].COC1CC(COS(=O)(=O)[O-])O[C@H](C)C1OS(=O)(=O)[O-].COC1COC(C(=O)O)[C@H](O[C@@H]2OC(COS(=O)(=O)[O-])[C@@H](OC)C(OC)C2OC)C1OC
InChIInChI=1S/C17H30O14S.C13H22O22S4.C8H16O10S2/c1-23-8-6-28-14(16(18)19)13(10(8)24-2)31-17-15(27-5)12(26-4)11(25-3)9(30-17)7-29-32(20,21)22;1-28-8-7(34-38(22,23)24)4-29-11(12(14)15)10(8)32-13-9(35-39(25,26)27)6(33-37(19,20)21)2-5(31-13)3-30-36(16,17)18;1-5-8(18-20(12,13)14)7(15-2)3-6(17-5)4-16-19(9,10)11/h8-15,17H,6-7H2,1-5H3,(H,18,19)(H,20,21,22);5-11,13H,2-4H2,1H3,(H,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27);5-8H,3-4H2,1-2H3,(H,9,10,11)(H,12,13,14)/p-7/t8?,9?,10?,11-,12?,13-,14?,15?,17+;5?,6?,7?,8?,9?,10-,11?,13+;5-,6?,7?,8?/m111/s1
InChIKeyMMORLPBSAGKQTA-MQGDZIOZSA-G
XLogP-8.37
TPSA668.83 Ų
H-Bond Donors2
H-Bond Acceptors44
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001478.33
LogP ≤ 5-8.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze [(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

actinium;[(6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxyoxan-2-yl]methyl sulfate;[(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;bis((3R)-3-[(2S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid);(3R)-4,5-dimethoxy-2-methyloxan-3-ol;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol;bis([(3R,6S)-6-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methanol);[(2S)-2,4-dimethoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate;bis((2S)-6-ethyl-2,4-dimethoxy-3-methyloxane);bis((2S)-6-(hydroxymethyl)-2,4-dimethoxyoxan-3-ol);6-(hydroxymethyl)-2,3-dimethyloxan-4-ol;bis((3R)-3-[(2S,5R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid)
CID 162247053
6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 20770269
hexasodium;[(2R,4S,5R,6S)-4,5-disulfonatooxy-6-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl sulfate
CID 59820800
[(4R,6R)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate
CID 90862674
[(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate
CID 59920816
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 59138408
pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate
CID 59820806
(2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5S,6S)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-4,6-dimethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6S)-4,5-dimethoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 91930356
[(4S)-4-methoxy-6-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 59010995
decasodium;(3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-4-methoxy-3,5-disulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-3-sulfonatooxyoxan-2-yl]oxy-4-methoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-hydroxypiperidine-3-carboxylate
CID 11615141
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxy-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 59138409
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The IUPAC name of [(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate (CID 159610079) is [(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate.
What is the SMILES notation for [(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The canonical SMILES for [(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate is COC1C(OS(=O)(=O)[O-])COC(C(=O)O)[C@@H]1O[C@@H]1OC(COS(=O)(=O)[O-])CC(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-].COC1CC(COS(=O)(=O)[O-])O[C@H](C)C1OS(=O)(=O)[O-].COC1COC(C(=O)O)[C@H](O[C@@H]2OC(COS(=O)(=O)[O-])[C@@H](OC)C(OC)C2OC)C1OC.
What is the InChIKey of [(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
The InChIKey is MMORLPBSAGKQTA-MQGDZIOZSA-G. The full InChI is InChI=1S/C17H30O14S.C13H22O22S4.C8H16O10S2/c1-23-8-6-28-14(16(18)19)13(10(8)24-2)31-17-15(27-5)12(26-4)11(25-3)9(30-17)7-29-32(20,21)22;1-28-8-7(34-38(22,23)24)4-29-11(12(14)15)10(8)32-13-9(35-39(25,26)27)6(33-37(19,20)21)2-5(31-13)3-30-36(16,17)18;1-5-8(18-20(12,13)14)7(15-2)3-6(17-5)4-16-19(9,10)11/h8-15,17H,6-7H2,1-5H3,(H,18,19)(H,20,21,22);5-11,13H,2-4H2,1H3,(H,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27);5-8H,3-4H2,1-2H3,(H,9,10,11)(H,12,13,14)/p-7/t8?,9?,10?,11-,12?,13-,14?,15?,17+;5?,6?,7?,8?,9?,10-,11?,13+;5-,6?,7?,8?/m111/s1.
What are the key properties of [(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate?
[(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate has a molecular weight of 1478.33 g/mol, XLogP of -8.37, 30 rotatable bonds, 2 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-[(3R)-2-carboxy-4,5-dimethoxyoxan-3-yl]oxy-3,4,5-trimethoxyoxan-2-yl]methyl sulfate;[(5R)-6-carboxy-5-[(2S)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxyoxan-3-yl] sulfate;[(2R)-4-methoxy-2-methyl-6-(sulfonatooxymethyl)oxan-3-yl] sulfate is sourced from PubChem (CID 159610079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).