(2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C33H58O23 — CID 129200228

IUPAC(2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO[C@H]4OC(CO)[C@@H](O)C(O)[C@H]4O)[C@@H](O)C(O[C@H]4O[C@H](CO)[C@@H](O)C(O)C4O)C3O)C(O)[C@@H]2C)C(O)[C@@H]1C
InChIInChI=1S/C33H58O23/c1-9-11(3)49-14(6-36)27(17(9)38)54-30-10(2)18(39)28(15(7-37)52-30)55-33-26(47)29(56-32-25(46)23(44)20(41)13(5-35)51-32)21(42)16(53-33)8-48-31-24(45)22(43)19(40)12(4-34)50-31/h9-47H,4-8H2,1-3H3/t9-,10+,11+,12?,13-,14?,15?,16?,17?,18?,19-,20-,21-,22?,23?,24-,25?,26?,27-,28-,29?,30+,31+,32-,33+/m1/s1
InChIKeyMMHNGXTXQPISHU-BIYLDJRPSA-N
MW822.80 g/mol
LogP-8.30
Rot. Bonds13

About (2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 129200228) has the molecular formula C33H58O23 and a molecular weight of 822.80 g/mol. Its IUPAC name is (2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID129200228
Molecular FormulaC33H58O23
Molecular Weight822.80 g/mol
Exact Mass822.34
IUPAC Name(2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO[C@H]4OC(CO)[C@@H](O)C(O)[C@H]4O)[C@@H](O)C(O[C@H]4O[C@H](CO)[C@@H](O)C(O)C4O)C3O)C(O)[C@@H]2C)C(O)[C@@H]1C
InChIInChI=1S/C33H58O23/c1-9-11(3)49-14(6-36)27(17(9)38)54-30-10(2)18(39)28(15(7-37)52-30)55-33-26(47)29(56-32-25(46)23(44)20(41)13(5-35)51-32)21(42)16(53-33)8-48-31-24(45)22(43)19(40)12(4-34)50-31/h9-47H,4-8H2,1-3H3/t9-,10+,11+,12?,13-,14?,15?,16?,17?,18?,19-,20-,21-,22?,23?,24-,25?,26?,27-,28-,29?,30+,31+,32-,33+/m1/s1
InChIKeyMMHNGXTXQPISHU-BIYLDJRPSA-N
XLogP-8.30
TPSA366.29 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.80
LogP ≤ 5-8.30
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Analyze (2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-4,5-dihydroxy-3-[(2S,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118477041
(2S,3R,5S)-2-[[(3R,4S,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118477044
(4S,5R)-2-[(2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-4,5-dihydroxy-3-[(2S,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118477038
(2S,3S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6S)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 121329701
1-[2-[[3,5-dihydroxy-6-[4-hydroxy-6-[4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyhexane-1,2,3,4,6-pentol
CID 122632656
2-[[4-[4-[(5S)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethoxy-3,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59701761
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91845566
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71554735
(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101177667
(2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122496168
(2R,3R,5R)-2-[[(3R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58183858
(3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91851507

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 129200228) is (2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO[C@H]4OC(CO)[C@@H](O)C(O)[C@H]4O)[C@@H](O)C(O[C@H]4O[C@H](CO)[C@@H](O)C(O)C4O)C3O)C(O)[C@@H]2C)C(O)[C@@H]1C.
What is the InChIKey of (2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MMHNGXTXQPISHU-BIYLDJRPSA-N. The full InChI is InChI=1S/C33H58O23/c1-9-11(3)49-14(6-36)27(17(9)38)54-30-10(2)18(39)28(15(7-37)52-30)55-33-26(47)29(56-32-25(46)23(44)20(41)13(5-35)51-32)21(42)16(53-33)8-48-31-24(45)22(43)19(40)12(4-34)50-31/h9-47H,4-8H2,1-3H3/t9-,10+,11+,12?,13-,14?,15?,16?,17?,18?,19-,20-,21-,22?,23?,24-,25?,26?,27-,28-,29?,30+,31+,32-,33+/m1/s1.
What are the key properties of (2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 822.80 g/mol, XLogP of -8.30, 13 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-[[(3R,6S)-3,5-dihydroxy-6-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 129200228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).