(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid

C38H64O33 — CID 91852085

About (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid

(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 91852085) has the molecular formula C38H64O33 and a molecular weight of 1048.90 g/mol. Its IUPAC name is (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 91852085
• Molecular Formula: C38H64O33
• Molecular Weight: 1048.90 g/mol
• Exact Mass: 1048.33
• IUPAC Name: (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)[C@@]1(O)C[C@@H](O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]([C@H](O)CO)O1
• InChI: InChI=1S/C38H64O33/c39-2-9(45)28-27(8(44)1-38(60,71-28)37(58)59)67-35-26(57)30(69-33-24(55)20(51)16(47)11(4-41)63-33)29(68-32-23(54)19(50)15(46)10(3-40)62-32)14(66-35)7-61-36-31(22(53)18(49)13(6-43)65-36)70-34-25(56)21(52)17(48)12(5-42)64-34/h8-36,39-57,60H,1-7H2,(H,58,59)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,38-/m1/s1
• InChIKey: KMRQBFOPGAARFO-MOYKZAFVSA-N
• XLogP: -14.26
• TPSA: 543.43 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.90
LogP ≤ 5	-14.26
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid (CID 91852085) is (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid is O=C(O)[C@@]1(O)C[C@@H](O)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](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 (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is KMRQBFOPGAARFO-MOYKZAFVSA-N. The full InChI is InChI=1S/C38H64O33/c39-2-9(45)28-27(8(44)1-38(60,71-28)37(58)59)67-35-26(57)30(69-33-24(55)20(51)16(47)11(4-41)63-33)29(68-32-23(54)19(50)15(46)10(3-40)62-32)14(66-35)7-61-36-31(22(53)18(49)13(6-43)65-36)70-34-25(56)21(52)17(48)12(5-42)64-34/h8-36,39-57,60H,1-7H2,(H,58,59)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,38-/m1/s1.

What are the key properties of (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid?

(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1048.90 g/mol, XLogP of -14.26, 18 rotatable bonds, 21 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91852085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).