(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

C18H30O16 — CID 91848027

IUPAC(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
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3C(O)[C@@H](O)C(O)O[C@@H]3C(=O)O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H30O16/c1-3-5(20)6(21)10(25)17(30-3)33-12-4(2-19)31-18(11(26)8(12)23)34-13-7(22)9(24)16(29)32-14(13)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/t3-,4+,5-,6+,7?,8+,9+,10+,11+,12+,13-,14-,16?,17-,18-/m0/s1
InChIKeyOJFVNGNXFGQDLC-CDRWBWQLSA-N
MW502.42 g/mol
LogP-6.45
Rot. Bonds6

About (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

(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 (PubChem CID 91848027) has the molecular formula C18H30O16 and a molecular weight of 502.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91848027
Molecular FormulaC18H30O16
Molecular Weight502.42 g/mol
Exact Mass502.15
IUPAC Name(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
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3C(O)[C@@H](O)C(O)O[C@@H]3C(=O)O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H30O16/c1-3-5(20)6(21)10(25)17(30-3)33-12-4(2-19)31-18(11(26)8(12)23)34-13-7(22)9(24)16(29)32-14(13)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/t3-,4+,5-,6+,7?,8+,9+,10+,11+,12+,13-,14-,16?,17-,18-/m0/s1
InChIKeyOJFVNGNXFGQDLC-CDRWBWQLSA-N
XLogP-6.45
TPSA265.52 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 5-6.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze (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 with MolForge

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Related Compounds

(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,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,3R,4R,5R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91855945
(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-6-carboxy-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91848142
(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,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxane-2-carboxylic acid
CID 91854428
(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91851077
(2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91859676
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91851174
(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,3S,4R,5S,6R)-2-methyl-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 91857055
(2R,3S,4S,5R,6R)-2-methyl-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 91853229

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3C(O)[C@@H](O)C(O)O[C@@H]3C(=O)O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is OJFVNGNXFGQDLC-CDRWBWQLSA-N. The full InChI is InChI=1S/C18H30O16/c1-3-5(20)6(21)10(25)17(30-3)33-12-4(2-19)31-18(11(26)8(12)23)34-13-7(22)9(24)16(29)32-14(13)15(27)28/h3-14,16-26,29H,2H2,1H3,(H,27,28)/t3-,4+,5-,6+,7?,8+,9+,10+,11+,12+,13-,14-,16?,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 502.42 g/mol, XLogP of -6.45, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91848027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).