[(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate

C30H52O36S5 — CID 155630828

IUPAC[(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate
SMILESCC1O[C@@H](O[C@@H]2C(OS(=O)(=O)O)[C@H](O[C@@H]3C(C)O[C@@H](O[C@@H]4C(OS(=O)(=O)O)[C@H](O[C@@H]5C(C)O[C@@H](O)C(OS(=O)(=O)O)[C@H]5O)OC(C)[C@H]4O)C(OS(=O)(=O)O)[C@H]3O)OC(C)[C@H]2O)C(OS(=O)(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H52O36S5/c1-6-11(31)14(34)22(63-68(41,42)43)27(54-6)60-19-12(32)7(2)56-30(24(19)65-70(47,48)49)59-18-10(5)57-28(23(16(18)36)64-69(44,45)46)61-20-13(33)8(3)55-29(25(20)66-71(50,51)52)58-17-9(4)53-26(37)21(15(17)35)62-67(38,39)40/h6-37H,1-5H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/t6?,7?,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
InChIKeyWPMABYXXORZHAN-VGBHXTHSSA-N
MW1149.05 g/mol
LogP-7.65
Rot. Bonds18

About [(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate

[(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate (PubChem CID 155630828) has the molecular formula C30H52O36S5 and a molecular weight of 1149.05 g/mol. Its IUPAC name is [(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate
PubChem CID155630828
Molecular FormulaC30H52O36S5
Molecular Weight1149.05 g/mol
Exact Mass1148.08
IUPAC Name[(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate
SMILESCC1O[C@@H](O[C@@H]2C(OS(=O)(=O)O)[C@H](O[C@@H]3C(C)O[C@@H](O[C@@H]4C(OS(=O)(=O)O)[C@H](O[C@@H]5C(C)O[C@@H](O)C(OS(=O)(=O)O)[C@H]5O)OC(C)[C@H]4O)C(OS(=O)(=O)O)[C@H]3O)OC(C)[C@H]2O)C(OS(=O)(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H52O36S5/c1-6-11(31)14(34)22(63-68(41,42)43)27(54-6)60-19-12(32)7(2)56-30(24(19)65-70(47,48)49)59-18-10(5)57-28(23(16(18)36)64-69(44,45)46)61-20-13(33)8(3)55-29(25(20)66-71(50,51)52)58-17-9(4)53-26(37)21(15(17)35)62-67(38,39)40/h6-37H,1-5H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/t6?,7?,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
InChIKeyWPMABYXXORZHAN-VGBHXTHSSA-N
XLogP-7.65
TPSA542.68 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.05
LogP ≤ 5-7.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-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,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] hydrogen sulfate
CID 15604509
(2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol
CID 91854438
(2S,3R,4S,5R,6R)-2-[(3R,4R,5S,6S)-2,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91858037
(2R,3R,4S,5R,6S)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[(2R,3R,4R,5S,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163040774
2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 146507394
(3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4,5-triol
CID 91853821
[(3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
CID 91857142
(3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 121354836
(2R,3R,4S,5R,6R)-6-methyl-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2,4,5-triol
CID 91860100
(3R,4R,5R,6S)-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2,4,5-triol
CID 91848231
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-4-hydroxy-6-methoxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163115163
[(4R,5S)-3,4-dihydroxy-6-[(2S,3S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl hydrogen sulfate
CID 89101898

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate?
The IUPAC name of [(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate (CID 155630828) is [(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate is CC1O[C@@H](O[C@@H]2C(OS(=O)(=O)O)[C@H](O[C@@H]3C(C)O[C@@H](O[C@@H]4C(OS(=O)(=O)O)[C@H](O[C@@H]5C(C)O[C@@H](O)C(OS(=O)(=O)O)[C@H]5O)OC(C)[C@H]4O)C(OS(=O)(=O)O)[C@H]3O)OC(C)[C@H]2O)C(OS(=O)(=O)O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate?
The InChIKey is WPMABYXXORZHAN-VGBHXTHSSA-N. The full InChI is InChI=1S/C30H52O36S5/c1-6-11(31)14(34)22(63-68(41,42)43)27(54-6)60-19-12(32)7(2)56-30(24(19)65-70(47,48)49)59-18-10(5)57-28(23(16(18)36)64-69(44,45)46)61-20-13(33)8(3)55-29(25(20)66-71(50,51)52)58-17-9(4)53-26(37)21(15(17)35)62-67(38,39)40/h6-37H,1-5H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/t6?,7?,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 [(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate?
[(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate has a molecular weight of 1149.05 g/mol, XLogP of -7.65, 18 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-2-[(3S,4S,6R)-4,6-dihydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-4-[(2S,4S,5S)-5-[(2S,4S,5R)-4-[(2S,4S,5S)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 155630828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).