(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C36H62O27 — CID 122677159

About (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 122677159) has the molecular formula C36H62O27 and a molecular weight of 926.86 g/mol. Its IUPAC name is (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 122677159
• Molecular Formula: C36H62O27
• Molecular Weight: 926.86 g/mol
• Exact Mass: 926.35
• IUPAC Name: (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: COCC1O[C@@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(CO)O[C@@H](C)C(O)[C@H]3O)OC(CO)[C@@H]2O)C(O)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](C)C(C(O)C(O)CO)O3)C2O)[C@@H]1O
• InChI: InChI=1S/C36H62O27/c1-10-12(41)4-36(35(52)53,62-27(10)19(44)13(42)5-37)63-31-21(46)15(7-39)57-34(26(31)51)61-30-22(47)17(9-54-3)58-33(25(30)50)60-29-20(45)14(6-38)56-32(24(29)49)59-28-16(8-40)55-11(2)18(43)23(28)48/h10-34,37-51H,4-9H2,1-3H3,(H,52,53)/t10-,11+,12-,13?,14?,15?,16?,17?,18?,19?,20+,21+,22-,23-,24?,25?,26?,27?,28-,29+,30+,31+,32+,33+,34+,36+/m1/s1
• InChIKey: RYSLXAQETIIPQA-HOGQSPPMSA-N
• XLogP: -9.72
• TPSA: 433.05 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.86
LogP ≤ 5	-9.72
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 122677159) is (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is COCC1O[C@@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(CO)O[C@@H](C)C(O)[C@H]3O)OC(CO)[C@@H]2O)C(O)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](C)C(C(O)C(O)CO)O3)C2O)[C@@H]1O.

What is the InChIKey of (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is RYSLXAQETIIPQA-HOGQSPPMSA-N. The full InChI is InChI=1S/C36H62O27/c1-10-12(41)4-36(35(52)53,62-27(10)19(44)13(42)5-37)63-31-21(46)15(7-39)57-34(26(31)51)61-30-22(47)17(9-54-3)58-33(25(30)50)60-29-20(45)14(6-38)56-32(24(29)49)59-28-16(8-40)55-11(2)18(43)23(28)48/h10-34,37-51H,4-9H2,1-3H3,(H,52,53)/t10-,11+,12-,13?,14?,15?,16?,17?,18?,19?,20+,21+,22-,23-,24?,25?,26?,27?,28-,29+,30+,31+,32+,33+,34+,36+/m1/s1.

What are the key properties of (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 926.86 g/mol, XLogP of -9.72, 17 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 122677159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).