(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

C34H54O29 — CID 91849562

IUPAC(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5COC(O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H](C(=O)O)[C@@H](OC)[C@H](O)[C@H]4O)[C@H]3O)OC[C@@H](O)[C@@H]2O)O[C@@H]1C(=O)O
InChIInChI=1S/C34H54O29/c1-51-21-15(40)19(44)31(62-25(21)27(46)47)60-23-11(36)7(35)3-54-33(23)59-10-6-56-34(24(14(10)39)61-32-20(45)16(41)22(52-2)26(63-32)28(48)49)58-9-5-55-30(18(43)13(9)38)57-8-4-53-29(50)17(42)12(8)37/h7-26,29-45,50H,3-6H2,1-2H3,(H,46,47)(H,48,49)/t7-,8-,9-,10-,11+,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,29?,30+,31+,32+,33+,34+/m1/s1
InChIKeyKJFMOVBASHMFGE-JIVKVATLSA-N
MW926.78 g/mol
LogP-10.05
Rot. Bonds14

About (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (PubChem CID 91849562) has the molecular formula C34H54O29 and a molecular weight of 926.78 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
PubChem CID91849562
Molecular FormulaC34H54O29
Molecular Weight926.78 g/mol
Exact Mass926.28
IUPAC Name(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5COC(O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H](C(=O)O)[C@@H](OC)[C@H](O)[C@H]4O)[C@H]3O)OC[C@@H](O)[C@@H]2O)O[C@@H]1C(=O)O
InChIInChI=1S/C34H54O29/c1-51-21-15(40)19(44)31(62-25(21)27(46)47)60-23-11(36)7(35)3-54-33(23)59-10-6-56-34(24(14(10)39)61-32-20(45)16(41)22(52-2)26(63-32)28(48)49)58-9-5-55-30(18(43)13(9)38)57-8-4-53-29(50)17(42)12(8)37/h7-26,29-45,50H,3-6H2,1-2H3,(H,46,47)(H,48,49)/t7-,8-,9-,10-,11+,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,29?,30+,31+,32+,33+,34+/m1/s1
InChIKeyKJFMOVBASHMFGE-JIVKVATLSA-N
XLogP-10.05
TPSA437.35 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.78
LogP ≤ 5-10.05
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Analyze (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 91856543
methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 91850463
(2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 101384388
(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-4-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 171933352
(2S,4S,5R)-2-[(3R,4R,6S)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-4,5-dihydroxy-6-[(3R,4R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 177095235
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 5289597
(2R,3R,4S,5R)-2-[(3R,4S,5S,6R)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 125121442
(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2S,4S,5R)-3-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
CID 177095214
(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2S,4S,5R)-3-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
CID 177095263
(3R,4R,5R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
CID 102024655
(2S,3R,4R,5R)-5-[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
CID 156618485
(2R,4R,5R)-5-[(2S,4S,5R)-3-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
CID 177095240

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (CID 91849562) is (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5COC(O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H](C(=O)O)[C@@H](OC)[C@H](O)[C@H]4O)[C@H]3O)OC[C@@H](O)[C@@H]2O)O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The InChIKey is KJFMOVBASHMFGE-JIVKVATLSA-N. The full InChI is InChI=1S/C34H54O29/c1-51-21-15(40)19(44)31(62-25(21)27(46)47)60-23-11(36)7(35)3-54-33(23)59-10-6-56-34(24(14(10)39)61-32-20(45)16(41)22(52-2)26(63-32)28(48)49)58-9-5-55-30(18(43)13(9)38)57-8-4-53-29(50)17(42)12(8)37/h7-26,29-45,50H,3-6H2,1-2H3,(H,46,47)(H,48,49)/t7-,8-,9-,10-,11+,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,29?,30+,31+,32+,33+,34+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid has a molecular weight of 926.78 g/mol, XLogP of -10.05, 14 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 91849562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).