(2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C18H28O18 — CID 91853371

IUPAC(2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C18H28O18/c19-1-2-10(5(22)6(23)16(31)32-2)33-18-9(26)11(8(25)13(36-18)15(29)30)34-17-7(24)3(20)4(21)12(35-17)14(27)28/h2-13,16-26,31H,1H2,(H,27,28)(H,29,30)/t2-,3+,4+,5-,6-,7-,8-,9-,10-,11+,12+,13+,16?,17?,18?/m1/s1
InChIKeyUXRJHNTWUXUFBU-JHQJDZOUSA-N
MW532.40 g/mol
LogP-7.39
Rot. Bonds7

About (2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 91853371) has the molecular formula C18H28O18 and a molecular weight of 532.40 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID91853371
Molecular FormulaC18H28O18
Molecular Weight532.40 g/mol
Exact Mass532.13
IUPAC Name(2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C18H28O18/c19-1-2-10(5(22)6(23)16(31)32-2)33-18-9(26)11(8(25)13(36-18)15(29)30)34-17-7(24)3(20)4(21)12(35-17)14(27)28/h2-13,16-26,31H,1H2,(H,27,28)(H,29,30)/t2-,3+,4+,5-,6-,7-,8-,9-,10-,11+,12+,13+,16?,17?,18?/m1/s1
InChIKeyUXRJHNTWUXUFBU-JHQJDZOUSA-N
XLogP-7.39
TPSA302.82 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.40
LogP ≤ 5-7.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

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

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Related Compounds

(2S,3S,4S,5R,6S)-6-[(2R,3R,4R,5S,6S)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 155486803
(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylic acid
CID 102281409
(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163021419
(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171125578
(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91848038
(3S,4S,6R)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122579215
6-[[4-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163015291
(2S,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-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-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91855150
(2S,3S,4S,5R,6R)-3,6-dihydroxy-4,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
CID 91845546
(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,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91845718
(2S,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91862323

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 91853371) is (2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is UXRJHNTWUXUFBU-JHQJDZOUSA-N. The full InChI is InChI=1S/C18H28O18/c19-1-2-10(5(22)6(23)16(31)32-2)33-18-9(26)11(8(25)13(36-18)15(29)30)34-17-7(24)3(20)4(21)12(35-17)14(27)28/h2-13,16-26,31H,1H2,(H,27,28)(H,29,30)/t2-,3+,4+,5-,6-,7-,8-,9-,10-,11+,12+,13+,16?,17?,18?/m1/s1.
What are the key properties of (2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 532.40 g/mol, XLogP of -7.39, 7 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[(2S,3R,4S,5R)-2-carboxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91853371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).