2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid

C52H102O35S16 — CID 10582438

IUPAC2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCSCCCOC[C@@H]1O[C@](COCCCSCCS(=O)(=O)O)(O[C@H]2O[C@H](COCCCSCCS(=O)(=O)O)[C@@H](OCCCSCCS(=O)(=O)O)[C@H](OCCCSCCS(=O)(=O)O)[C@H]2OCCCSCCS(=O)(=O)O)[C@H](OCCCSCCS(=O)(=O)O)[C@H]1OCCCSCCS(=O)(=O)O
InChIInChI=1S/C52H102O35S16/c53-96(54,55)33-25-88-17-1-9-77-41-44-46(80-12-4-20-91-28-36-99(62,63)64)48(82-14-6-22-93-30-38-101(68,69)70)49(83-15-7-23-94-31-39-102(71,72)73)51(85-44)87-52(43-79-11-3-19-90-27-35-98(59,60)61)50(84-16-8-24-95-32-40-103(74,75)76)47(81-13-5-21-92-29-37-100(65,66)67)45(86-52)42-78-10-2-18-89-26-34-97(56,57)58/h44-51H,1-43H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/t44-,45+,46-,47+,48+,49-,50-,51-,52-/m1/s1
InChIKeyZDJLKMDGABVKCU-ZAPWLVMVSA-N
MW1800.43 g/mol
LogP2.89
Rot. Bonds69

About 2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid

2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid (PubChem CID 10582438) has the molecular formula C52H102O35S16 and a molecular weight of 1800.43 g/mol. Its IUPAC name is 2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
PubChem CID10582438
Molecular FormulaC52H102O35S16
Molecular Weight1800.43 g/mol
Exact Mass1798.17
IUPAC Name2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCSCCCOC[C@@H]1O[C@](COCCCSCCS(=O)(=O)O)(O[C@H]2O[C@H](COCCCSCCS(=O)(=O)O)[C@@H](OCCCSCCS(=O)(=O)O)[C@H](OCCCSCCS(=O)(=O)O)[C@H]2OCCCSCCS(=O)(=O)O)[C@H](OCCCSCCS(=O)(=O)O)[C@H]1OCCCSCCS(=O)(=O)O
InChIInChI=1S/C52H102O35S16/c53-96(54,55)33-25-88-17-1-9-77-41-44-46(80-12-4-20-91-28-36-99(62,63)64)48(82-14-6-22-93-30-38-101(68,69)70)49(83-15-7-23-94-31-39-102(71,72)73)51(85-44)87-52(43-79-11-3-19-90-27-35-98(59,60)61)50(84-16-8-24-95-32-40-103(74,75)76)47(81-13-5-21-92-29-37-100(65,66)67)45(86-52)42-78-10-2-18-89-26-34-97(56,57)58/h44-51H,1-43H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/t44-,45+,46-,47+,48+,49-,50-,51-,52-/m1/s1
InChIKeyZDJLKMDGABVKCU-ZAPWLVMVSA-N
XLogP2.89
TPSA536.49 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds69
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001800.43
LogP ≤ 52.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid with MolForge

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Related Compounds

2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
CID 10748695
[(2R,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl methanesulfonate
CID 122211489
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid
CID 10676376
(2R,3R,4R,5R,6R)-2-[(2S,3S,4R,5R)-3,4-bis(prop-2-enoxy)-2,5-bis(prop-2-enoxymethyl)oxolan-2-yl]oxy-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-ol
CID 76961591
2-(3-ethoxypropylsulfanyl)ethanesulfonic acid
CID 118248625
2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol
CID 71818028
(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-5-(azidomethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolan-2-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 122211491
[(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
[(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
[(2R,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 102251284
(2R,3R,4R,5R,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-3-prop-2-enoxy-2,5-bis(prop-2-enoxymethyl)oxolan-2-yl]oxy-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-ol
CID 76961587
[(2R,3S,4R,5S)-3-benzoyloxy-5-(benzoyloxymethyl)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate
CID 25136068

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid?
The IUPAC name of 2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid (CID 10582438) is 2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid.
What is the SMILES notation for 2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid?
The canonical SMILES for 2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid is O=S(=O)(O)CCSCCCOC[C@@H]1O[C@](COCCCSCCS(=O)(=O)O)(O[C@H]2O[C@H](COCCCSCCS(=O)(=O)O)[C@@H](OCCCSCCS(=O)(=O)O)[C@H](OCCCSCCS(=O)(=O)O)[C@H]2OCCCSCCS(=O)(=O)O)[C@H](OCCCSCCS(=O)(=O)O)[C@H]1OCCCSCCS(=O)(=O)O.
What is the InChIKey of 2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid?
The InChIKey is ZDJLKMDGABVKCU-ZAPWLVMVSA-N. The full InChI is InChI=1S/C52H102O35S16/c53-96(54,55)33-25-88-17-1-9-77-41-44-46(80-12-4-20-91-28-36-99(62,63)64)48(82-14-6-22-93-30-38-101(68,69)70)49(83-15-7-23-94-31-39-102(71,72)73)51(85-44)87-52(43-79-11-3-19-90-27-35-98(59,60)61)50(84-16-8-24-95-32-40-103(74,75)76)47(81-13-5-21-92-29-37-100(65,66)67)45(86-52)42-78-10-2-18-89-26-34-97(56,57)58/h44-51H,1-43H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/t44-,45+,46-,47+,48+,49-,50-,51-,52-/m1/s1.
What are the key properties of 2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid?
2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid has a molecular weight of 1800.43 g/mol, XLogP of 2.89, 69 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5S)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid is sourced from PubChem (CID 10582438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).