[(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

C32H58O72S16 — CID 89313069

IUPAC[(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
SMILESCO[C@@H]([C@H](OC)[C@@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[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]1OS(=O)(=O)O)OS(=O)(=O)O)[C@@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](OS(=O)O)[C@H](OS(=O)O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C32H58O72S16/c1-79-15(13(95-111(49,50)51)3-81-29-26(102-118(70,71)72)22(98-114(58,59)60)17(9(87-29)5-83-107(37,38)39)91-31-25(101-117(67,68)69)21(94-106(35)36)19(93-105(33)34)11(89-31)7-85-109(43,44)45)16(80-2)14(96-112(52,53)54)4-82-30-27(103-119(73,74)75)23(99-115(61,62)63)18(10(88-30)6-84-108(40,41)42)92-32-28(104-120(76,77)78)24(100-116(64,65)66)20(97-113(55,56)57)12(90-32)8-86-110(46,47)48/h9-32H,3-8H2,1-2H3,(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31+,32+/m1/s1
InChIKeyYQIDGKOKBTYGAN-SVFFSVMJSA-N
MW2107.82 g/mol
LogP-13.08
Rot. Bonds51

About [(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

[(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 (PubChem CID 89313069) has the molecular formula C32H58O72S16 and a molecular weight of 2107.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89313069
Molecular FormulaC32H58O72S16
Molecular Weight2107.82 g/mol
Exact Mass2105.64
IUPAC Name[(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
SMILESCO[C@@H]([C@H](OC)[C@@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[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]1OS(=O)(=O)O)OS(=O)(=O)O)[C@@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](OS(=O)O)[C@H](OS(=O)O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C32H58O72S16/c1-79-15(13(95-111(49,50)51)3-81-29-26(102-118(70,71)72)22(98-114(58,59)60)17(9(87-29)5-83-107(37,38)39)91-31-25(101-117(67,68)69)21(94-106(35)36)19(93-105(33)34)11(89-31)7-85-109(43,44)45)16(80-2)14(96-112(52,53)54)4-82-30-27(103-119(73,74)75)23(99-115(61,62)63)18(10(88-30)6-84-108(40,41)42)92-32-28(104-120(76,77)78)24(100-116(64,65)66)20(97-113(55,56)57)12(90-32)8-86-110(46,47)48/h9-32H,3-8H2,1-2H3,(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31+,32+/m1/s1
InChIKeyYQIDGKOKBTYGAN-SVFFSVMJSA-N
XLogP-13.08
TPSA1075.76 Ų
H-Bond Donors16
H-Bond Acceptors56
Rotatable Bonds51
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002107.82
LogP ≤ 5-13.08
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

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

Analyze [(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 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

[(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)-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
[(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,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
[(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
[(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
[(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
[(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid
CID 71716020
(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
CID 11216619
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfooxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 91846614

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]([C@H](OC)[C@@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[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]1OS(=O)(=O)O)OS(=O)(=O)O)[C@@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](OS(=O)O)[C@H](OS(=O)O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)OS(=O)(=O)O.
What is the InChIKey of [(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?
The InChIKey is YQIDGKOKBTYGAN-SVFFSVMJSA-N. The full InChI is InChI=1S/C32H58O72S16/c1-79-15(13(95-111(49,50)51)3-81-29-26(102-118(70,71)72)22(98-114(58,59)60)17(9(87-29)5-83-107(37,38)39)91-31-25(101-117(67,68)69)21(94-106(35)36)19(93-105(33)34)11(89-31)7-85-109(43,44)45)16(80-2)14(96-112(52,53)54)4-82-30-27(103-119(73,74)75)23(99-115(61,62)63)18(10(88-30)6-84-108(40,41)42)92-32-28(104-120(76,77)78)24(100-116(64,65)66)20(97-113(55,56)57)12(90-32)8-86-110(46,47)48/h9-32H,3-8H2,1-2H3,(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31+,32+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 2107.82 g/mol, XLogP of -13.08, 51 rotatable bonds, 16 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89313069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).