(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C23H38O20 — CID 91845328

IUPAC(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILESC[C@@H]1O[C@@H](O[C@H]2C(O)[C@H](O[C@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H38O20/c1-4-7(26)9(28)12(31)22(38-4)40-15-6(2-24)39-20(36)17(14(15)33)42-23-13(32)10(29)16(18(43-23)19(34)35)41-21-11(30)8(27)5(25)3-37-21/h4-18,20-33,36H,2-3H2,1H3,(H,34,35)/t4-,5+,6+,7-,8-,9+,10+,11+,12+,13+,14?,15+,16-,17-,18-,20-,21-,22-,23-/m0/s1
InChIKeyXAOHHDCGWCOTTE-NDYGVUKMSA-N
MW634.54 g/mol
LogP-7.99
Rot. Bonds8

About (2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 91845328) has the molecular formula C23H38O20 and a molecular weight of 634.54 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID91845328
Molecular FormulaC23H38O20
Molecular Weight634.54 g/mol
Exact Mass634.20
IUPAC Name(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILESC[C@@H]1O[C@@H](O[C@H]2C(O)[C@H](O[C@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H38O20/c1-4-7(26)9(28)12(31)22(38-4)40-15-6(2-24)39-20(36)17(14(15)33)42-23-13(32)10(29)16(18(43-23)19(34)35)41-21-11(30)8(27)5(25)3-37-21/h4-18,20-33,36H,2-3H2,1H3,(H,34,35)/t4-,5+,6+,7-,8-,9+,10+,11+,12+,13+,14?,15+,16-,17-,18-,20-,21-,22-,23-/m0/s1
InChIKeyXAOHHDCGWCOTTE-NDYGVUKMSA-N
XLogP-7.99
TPSA324.44 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.54
LogP ≤ 5-7.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Analyze (2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3-[(2S,3R,4R,5R)-5-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91858744
(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 91853943
(2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(2S,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 171122454
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91846025
(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91848027
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-6-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91858607
(2S,3S,5R)-2-[(3S,5S,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 129169260
(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91857981
(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6S)-6-carboxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 171123365
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91860774
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91852332
(2S,3S,4S,5R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 91855241

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 91845328) is (2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is C[C@@H]1O[C@@H](O[C@H]2C(O)[C@H](O[C@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is XAOHHDCGWCOTTE-NDYGVUKMSA-N. The full InChI is InChI=1S/C23H38O20/c1-4-7(26)9(28)12(31)22(38-4)40-15-6(2-24)39-20(36)17(14(15)33)42-23-13(32)10(29)16(18(43-23)19(34)35)41-21-11(30)8(27)5(25)3-37-21/h4-18,20-33,36H,2-3H2,1H3,(H,34,35)/t4-,5+,6+,7-,8-,9+,10+,11+,12+,13+,14?,15+,16-,17-,18-,20-,21-,22-,23-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 634.54 g/mol, XLogP of -7.99, 8 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 91845328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).