[(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite

C30H53O79S18- — CID 59022329

IUPAC[(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite
SMILESO=S([O-])O[C@@H]([C@H](OS(=O)(=O)O)[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COS(=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)OS(=O)(=O)O)[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COS(=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)OS(=O)(=O)O
InChIInChI=1S/C30H54O79S18/c31-110(32)94-13(11(95-113(39,40)41)3-86-29-23(106-124(72,73)74)19(102-120(60,61)62)14(97-115(45,46)47)7(90-29)1-84-27-25(108-126(78,79)80)21(104-122(66,67)68)16(99-117(51,52)53)9(92-27)5-88-111(33,34)35)18(101-119(57,58)59)12(96-114(42,43)44)4-87-30-24(107-125(75,76)77)20(103-121(63,64)65)15(98-116(48,49)50)8(91-30)2-85-28-26(109-127(81,82)83)22(105-123(69,70)71)17(100-118(54,55)56)10(93-28)6-89-112(36,37)38/h7-30H,1-6H2,(H,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)/p-1/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyXQGMBHZFXITRFM-RRFHIBECSA-M
MW2254.88 g/mol
LogP-15.41
Rot. Bonds53

About [(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite

[(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite (PubChem CID 59022329) has the molecular formula C30H53O79S18- and a molecular weight of 2254.88 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite
PubChem CID59022329
Molecular FormulaC30H53O79S18-
Molecular Weight2254.88 g/mol
Exact Mass2252.51
IUPAC Name[(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite
SMILESO=S([O-])O[C@@H]([C@H](OS(=O)(=O)O)[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COS(=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)OS(=O)(=O)O)[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COS(=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)OS(=O)(=O)O
InChIInChI=1S/C30H54O79S18/c31-110(32)94-13(11(95-113(39,40)41)3-86-29-23(106-124(72,73)74)19(102-120(60,61)62)14(97-115(45,46)47)7(90-29)1-84-27-25(108-126(78,79)80)21(104-122(66,67)68)16(99-117(51,52)53)9(92-27)5-88-111(33,34)35)18(101-119(57,58)59)12(96-114(42,43)44)4-87-30-24(107-125(75,76)77)20(103-121(63,64)65)15(98-116(48,49)50)8(91-30)2-85-28-26(109-127(81,82)83)22(105-123(69,70)71)17(100-118(54,55)56)10(93-28)6-89-112(36,37)38/h7-30H,1-6H2,(H,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)/p-1/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyXQGMBHZFXITRFM-RRFHIBECSA-M
XLogP-15.41
TPSA1204.40 Ų
H-Bond Donors17
H-Bond Acceptors62
Rotatable Bonds53
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002254.88
LogP ≤ 5-15.41
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite with MolForge

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Related Compounds

[(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite
CID 59022388
[(2R,3R,4R,5R)-1-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-disulfinatooxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]-4,5-disulfinatooxy-3-sulfooxyoxan-2-yl]oxy-2-sulfinatooxy-4,5,6-trisulfooxyhexan-3-yl] sulfite
CID 58265422
[(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
CID 11636750
[(1S,2R,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
CID 89316797
[(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
[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-6-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-disulfinooxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-2,5-disulfooxyhexoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 89313069
[(1S,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
CID 56625969
dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate
CID 59022385
dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfinatooxy-2-[(2S,3R,4S,5R,6R)-6-(sulfinatooxymethyl)-3,4,5-trisulfonatooxyoxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trisulfinatooxy-6-(sulfinatooxymethyl)oxan-2-yl]oxybutyl] sulfate;hexahydroxide
CID 58265415
[(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
[(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-6-oxo-1,2,4,5-tetrasulfooxy-6-[3-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]hexan-3-yl]oxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate
CID 18644966
[(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 91847026

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite?
The IUPAC name of [(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite (CID 59022329) is [(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite.
What is the SMILES notation for [(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite?
The canonical SMILES for [(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite is O=S([O-])O[C@@H]([C@H](OS(=O)(=O)O)[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COS(=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)OS(=O)(=O)O)[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COS(=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)OS(=O)(=O)O.
What is the InChIKey of [(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite?
The InChIKey is XQGMBHZFXITRFM-RRFHIBECSA-M. The full InChI is InChI=1S/C30H54O79S18/c31-110(32)94-13(11(95-113(39,40)41)3-86-29-23(106-124(72,73)74)19(102-120(60,61)62)14(97-115(45,46)47)7(90-29)1-84-27-25(108-126(78,79)80)21(104-122(66,67)68)16(99-117(51,52)53)9(92-27)5-88-111(33,34)35)18(101-119(57,58)59)12(96-114(42,43)44)4-87-30-24(107-125(75,76)77)20(103-121(63,64)65)15(98-116(48,49)50)8(91-30)2-85-28-26(109-127(81,82)83)22(105-123(69,70)71)17(100-118(54,55)56)10(93-28)6-89-112(36,37)38/h7-30H,1-6H2,(H,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)/p-1/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite?
[(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite has a molecular weight of 2254.88 g/mol, XLogP of -15.41, 53 rotatable bonds, 17 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,4,5-trisulfooxy-1,6-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]hexan-3-yl] sulfite is sourced from PubChem (CID 59022329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).