(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-dihydroxy-3-methoxyoxane-2-carboxylic acid

C22H36O19 — CID 5288379

IUPAC(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-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](O)[C@H]4O)[C@H](O)[C@H]3O)OC[C@@H](O)[C@@H]2O)O[C@@H]1C(=O)O
InChIInChI=1S/C22H36O19/c1-34-15-11(27)14(30)21(41-17(15)18(31)32)40-16-8(24)5(23)2-36-22(16)39-7-4-37-20(13(29)10(7)26)38-6-3-35-19(33)12(28)9(6)25/h5-17,19-30,33H,2-4H2,1H3,(H,31,32)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17+,19-,20+,21+,22+/m1/s1
InChIKeyDWUMRQPTCMDVJD-NPARFUQOSA-N
MW604.51 g/mol
LogP-7.09
Rot. Bonds8

About (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-dihydroxy-3-methoxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-dihydroxy-3-methoxyoxane-2-carboxylic acid (PubChem CID 5288379) has the molecular formula C22H36O19 and a molecular weight of 604.51 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-dihydroxy-3-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-dihydroxy-3-methoxyoxane-2-carboxylic acid
PubChem CID5288379
Molecular FormulaC22H36O19
Molecular Weight604.51 g/mol
Exact Mass604.19
IUPAC Name(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-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](O)[C@H]4O)[C@H](O)[C@H]3O)OC[C@@H](O)[C@@H]2O)O[C@@H]1C(=O)O
InChIInChI=1S/C22H36O19/c1-34-15-11(27)14(30)21(41-17(15)18(31)32)40-16-8(24)5(23)2-36-22(16)39-7-4-37-20(13(29)10(7)26)38-6-3-35-19(33)12(28)9(6)25/h5-17,19-30,33H,2-4H2,1H3,(H,31,32)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17+,19-,20+,21+,22+/m1/s1
InChIKeyDWUMRQPTCMDVJD-NPARFUQOSA-N
XLogP-7.09
TPSA293.21 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.51
LogP ≤ 5-7.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-dihydroxy-3-methoxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-dihydroxy-3-methoxyoxane-2-carboxylic acid (CID 5288379) is (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-dihydroxy-3-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-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](O)[C@H]4O)[C@H](O)[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,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-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The InChIKey is DWUMRQPTCMDVJD-NPARFUQOSA-N. The full InChI is InChI=1S/C22H36O19/c1-34-15-11(27)14(30)21(41-17(15)18(31)32)40-16-8(24)5(23)2-36-22(16)39-7-4-37-20(13(29)10(7)26)38-6-3-35-19(33)12(28)9(6)25/h5-17,19-30,33H,2-4H2,1H3,(H,31,32)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17+,19-,20+,21+,22+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-dihydroxy-3-methoxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-dihydroxy-3-methoxyoxane-2-carboxylic acid has a molecular weight of 604.51 g/mol, XLogP of -7.09, 8 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(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-dihydroxy-3-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 5288379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).