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

C31H54O23 — CID 90276864

IUPAC(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCC1O[C@@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(CO)O[C@H](OC4[C@@H](O)[C@H](O)C(CO)O[C@@H]4C)C(O)[C@H]3O[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)OC(CO)[C@H]2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C31H54O23/c1-7-13(35)17(39)20(42)28(47-7)53-26-16(38)11(5-33)49-30(22(26)44)52-25-12(6-34)50-31(51-24-9(3)46-10(4-32)15(37)19(24)41)23(45)27(25)54-29-21(43)18(40)14(36)8(2)48-29/h7-45H,4-6H2,1-3H3/t7?,8?,9-,10?,11?,12?,13+,14+,15-,16-,17+,18+,19+,20?,21?,22?,23?,24?,25-,26+,27-,28+,29+,30+,31-/m1/s1
InChIKeyYMBGAKQJZFZPPG-SWRXLCSYSA-N
MW794.75 g/mol
LogP-8.80
Rot. Bonds11

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

(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 90276864) has the molecular formula C31H54O23 and a molecular weight of 794.75 g/mol. Its IUPAC name is (2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID90276864
Molecular FormulaC31H54O23
Molecular Weight794.75 g/mol
Exact Mass794.31
IUPAC Name(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCC1O[C@@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(CO)O[C@H](OC4[C@@H](O)[C@H](O)C(CO)O[C@@H]4C)C(O)[C@H]3O[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)OC(CO)[C@H]2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C31H54O23/c1-7-13(35)17(39)20(42)28(47-7)53-26-16(38)11(5-33)49-30(22(26)44)52-25-12(6-34)50-31(51-24-9(3)46-10(4-32)15(37)19(24)41)23(45)27(25)54-29-21(43)18(40)14(36)8(2)48-29/h7-45H,4-6H2,1-3H3/t7?,8?,9-,10?,11?,12?,13+,14+,15-,16-,17+,18+,19+,20?,21?,22?,23?,24?,25-,26+,27-,28+,29+,30+,31-/m1/s1
InChIKeyYMBGAKQJZFZPPG-SWRXLCSYSA-N
XLogP-8.80
TPSA366.29 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.75
LogP ≤ 5-8.80
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

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

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Related Compounds

(2S,4S,5S)-2-[(3S,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol;(2S,4S,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol;(3R,6S)-2,6-dimethyloxane-3,4,5-triol
CID 159941521
(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 146017568
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91852028
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91854763
(2S,3S,4R)-2-[(3R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 58700676
(2S,3S,4R)-2-[(3R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 59107631
(2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate
CID 72947160
(2R,3S,4R,5S,6S)-2-[(3R,4R,5S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91855531
(2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91861894
(2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91862364
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91852827
(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 91846448

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 90276864) is (2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol is CC1O[C@@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(CO)O[C@H](OC4[C@@H](O)[C@H](O)C(CO)O[C@@H]4C)C(O)[C@H]3O[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)OC(CO)[C@H]2O)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is YMBGAKQJZFZPPG-SWRXLCSYSA-N. The full InChI is InChI=1S/C31H54O23/c1-7-13(35)17(39)20(42)28(47-7)53-26-16(38)11(5-33)49-30(22(26)44)52-25-12(6-34)50-31(51-24-9(3)46-10(4-32)15(37)19(24)41)23(45)27(25)54-29-21(43)18(40)14(36)8(2)48-29/h7-45H,4-6H2,1-3H3/t7?,8?,9-,10?,11?,12?,13+,14+,15-,16-,17+,18+,19+,20?,21?,22?,23?,24?,25-,26+,27-,28+,29+,30+,31-/m1/s1.
What are the key properties of (2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 794.75 g/mol, XLogP of -8.80, 11 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-[(2S,4S,5R)-2-[(3R,4R,6R)-6-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 90276864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).