[(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate

C19H34O46S10 — CID 89054979

IUPAC[(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate
SMILESCO[C@H]1OC(CO[C@@H]2OC(COSOOO)[C@@H](OSOOO)[C@H](OSOOO)C2OS(=O)(=O)O)[C@@H](OSOOO)[C@H](O[C@@H]2OC(COSOOO)[C@@H](OSOOO)[C@H](OSOOO)C2OS(=O)(=O)O)C1OS(=O)(=O)O
InChIInChI=1S/C19H34O46S10/c1-36-17-14(49-73(27,28)29)11(43-19-16(51-75(33,34)35)13(48-72-65-58-26)10(46-70-63-56-24)7(42-19)4-39-67-60-53-21)8(44-68-61-54-22)5(40-17)2-37-18-15(50-74(30,31)32)12(47-71-64-57-25)9(45-69-62-55-23)6(41-18)3-38-66-59-52-20/h5-26H,2-4H2,1H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)/t5?,6?,7?,8-,9-,10-,11+,12+,13+,14?,15?,16?,17+,18-,19+/m1/s1
InChIKeyHCHZMPVAUSRWHY-KBCOSMTHSA-N
MW1319.11 g/mol
LogP-0.38
Rot. Bonds42

About [(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate

[(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate (PubChem CID 89054979) has the molecular formula C19H34O46S10 and a molecular weight of 1319.11 g/mol. Its IUPAC name is [(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate
PubChem CID89054979
Molecular FormulaC19H34O46S10
Molecular Weight1319.11 g/mol
Exact Mass1317.75
IUPAC Name[(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate
SMILESCO[C@H]1OC(CO[C@@H]2OC(COSOOO)[C@@H](OSOOO)[C@H](OSOOO)C2OS(=O)(=O)O)[C@@H](OSOOO)[C@H](O[C@@H]2OC(COSOOO)[C@@H](OSOOO)[C@H](OSOOO)C2OS(=O)(=O)O)C1OS(=O)(=O)O
InChIInChI=1S/C19H34O46S10/c1-36-17-14(49-73(27,28)29)11(43-19-16(51-75(33,34)35)13(48-72-65-58-26)10(46-70-63-56-24)7(42-19)4-39-67-60-53-21)8(44-68-61-54-22)5(40-17)2-37-18-15(50-74(30,31)32)12(47-71-64-57-25)9(45-69-62-55-23)6(41-18)3-38-66-59-52-20/h5-26H,2-4H2,1H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)/t5?,6?,7?,8-,9-,10-,11+,12+,13+,14?,15?,16?,17+,18-,19+/m1/s1
InChIKeyHCHZMPVAUSRWHY-KBCOSMTHSA-N
XLogP-0.38
TPSA581.62 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds42
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.11
LogP ≤ 5-0.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate with MolForge

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Launch Full Analysis

Related Compounds

6-[6-[2-carboxy-4,5-dimethoxy-6-[6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 59229621
hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate
CID 140519608
(3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid
CID 91123324
[(3R,4S,6R)-3-[(2S,5R,6S)-5-[(2S,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-6-(aminomethyl)-3,4-dimethoxy-5-[(2S,5R,6S)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6S)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate
CID 90963914
[(2S,4S,5S)-5-[(2S,4S,5R)-3,4-disulfooxy-5-(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-2-[(3R,4S,6R)-6-[(3S,6S)-6-[(3S,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-6-[(3S,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(trioxidanylsulfanyloxymethyl)oxan-3-yl] hydrogen sulfate
CID 91560539
(3R,4S,6R)-3-[(2S,4R,5R)-3-amino-5-[(2R,5R,6R)-5-[(2R,5R,6R)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-3,4-dimethoxy-6-(sulfooxymethyl)-5-[(2R,5R,6R)-3-sulfooxy-6-(sulfooxymethyl)-5-[(2R,5R,6R)-6-(sulfooxymethyl)-3,4,5-tris(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,6R)-6-[(2R,3S,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6R)-6-methoxy-4-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 59010944
(3R,4R,6R)-6-[(3R,4S,6R)-6-methyl-2-(sulfooxymethyl)-5-(trioxidanylsulfanylamino)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-5-sulfooxy-3-[(2R,4R,5R)-6-(sulfooxymethyl)-3-(trioxidanylsulfanylamino)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-4-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid
CID 88999899
nonasodium;6-[6-[2-carboxylato-4,5-dimethoxy-6-[6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(oxidoperoxysulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 59229620
[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-3,4-disulfooxy-5-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]methoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 11586283
(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-2-methoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 89059765
(3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid
CID 89004036
[(2R,3S,4R,5S)-2,5-bis(sulfooxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxolan-3-yl] hydrogen sulfate
CID 87746469

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate?
The IUPAC name of [(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate (CID 89054979) is [(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate is CO[C@H]1OC(CO[C@@H]2OC(COSOOO)[C@@H](OSOOO)[C@H](OSOOO)C2OS(=O)(=O)O)[C@@H](OSOOO)[C@H](O[C@@H]2OC(COSOOO)[C@@H](OSOOO)[C@H](OSOOO)C2OS(=O)(=O)O)C1OS(=O)(=O)O.
What is the InChIKey of [(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate?
The InChIKey is HCHZMPVAUSRWHY-KBCOSMTHSA-N. The full InChI is InChI=1S/C19H34O46S10/c1-36-17-14(49-73(27,28)29)11(43-19-16(51-75(33,34)35)13(48-72-65-58-26)10(46-70-63-56-24)7(42-19)4-39-67-60-53-21)8(44-68-61-54-22)5(40-17)2-37-18-15(50-74(30,31)32)12(47-71-64-57-25)9(45-69-62-55-23)6(41-18)3-38-66-59-52-20/h5-26H,2-4H2,1H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)/t5?,6?,7?,8-,9-,10-,11+,12+,13+,14?,15?,16?,17+,18-,19+/m1/s1.
What are the key properties of [(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate?
[(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate has a molecular weight of 1319.11 g/mol, XLogP of -0.38, 42 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-2-methoxy-4-[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-sulfooxy-4,5-bis(trioxidanylsulfanyloxy)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxymethyl]-5-(trioxidanylsulfanyloxy)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 89054979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).