(4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid

C22H38O20 — CID 171122156

About (4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid

(4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 171122156) has the molecular formula C22H38O20 and a molecular weight of 622.53 g/mol. Its IUPAC name is (4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 171122156
• Molecular Formula: C22H38O20
• Molecular Weight: 622.53 g/mol
• Exact Mass: 622.20
• IUPAC Name: (4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)C1(O)C[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]([C@H](O)CO)O1
• InChI: InChI=1S/C22H38O20/c23-2-6(27)14-10(31)9(30)11(32)19(38-14)41-18-12(33)15(7(28)3-24)39-20(13(18)34)40-16-5(26)1-22(37,21(35)36)42-17(16)8(29)4-25/h5-20,23-34,37H,1-4H2,(H,35,36)/t5-,6+,7+,8-,9+,10+,11+,12-,13+,14-,15-,16-,17-,18+,19-,20-,22?/m1/s1
• InChIKey: KILMMTFBIAITLX-VTPYVHQWSA-N
• XLogP: -9.01
• TPSA: 346.44 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.53
LogP ≤ 5	-9.01
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid (CID 171122156) is (4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid is O=C(O)C1(O)C[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]([C@H](O)CO)O1.

What is the InChIKey of (4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is KILMMTFBIAITLX-VTPYVHQWSA-N. The full InChI is InChI=1S/C22H38O20/c23-2-6(27)14-10(31)9(30)11(32)19(38-14)41-18-12(33)15(7(28)3-24)39-20(13(18)34)40-16-5(26)1-22(37,21(35)36)42-17(16)8(29)4-25/h5-20,23-34,37H,1-4H2,(H,35,36)/t5-,6+,7+,8-,9+,10+,11+,12-,13+,14-,15-,16-,17-,18+,19-,20-,22?/m1/s1.

What are the key properties of (4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid?

(4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 622.53 g/mol, XLogP of -9.01, 11 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171122156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).