(3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C32H55NO27 — CID 153419871

About (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 153419871) has the molecular formula C32H55NO27 and a molecular weight of 885.77 g/mol. Its IUPAC name is (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 153419871
• Molecular Formula: C32H55NO27
• Molecular Weight: 885.77 g/mol
• Exact Mass: 885.30
• IUPAC Name: (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: NCCO[C@H]1OC(CO)[C@H](O[C@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(C(=O)O)[C@@H](O[C@H]5OC(CO)[C@@H](O)[C@H](O)C5O)[C@H](O)C4O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O
• InChI: InChI=1S/C32H55NO27/c33-1-2-51-28-18(45)13(40)22(8(4-35)53-28)56-30-19(46)14(41)23(9(5-36)54-30)57-31-20(47)15(42)24(10(6-37)55-31)58-32-21(48)16(43)25(26(60-32)27(49)50)59-29-17(44)12(39)11(38)7(3-34)52-29/h7-26,28-32,34-48H,1-6,33H2,(H,49,50)/t7?,8?,9?,10?,11-,12+,13-,14-,15-,16-,17?,18?,19?,20?,21?,22+,23-,24-,25+,26?,28+,29-,30-,31+,32-/m1/s1
• InChIKey: BTCNEEVMUAGALD-YGHQXYDTSA-N
• XLogP: -11.85
• TPSA: 459.07 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.77
LogP ≤ 5	-11.85
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 153419871) is (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is NCCO[C@H]1OC(CO)[C@H](O[C@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(C(=O)O)[C@@H](O[C@H]5OC(CO)[C@@H](O)[C@H](O)C5O)[C@H](O)C4O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O.

What is the InChIKey of (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is BTCNEEVMUAGALD-YGHQXYDTSA-N. The full InChI is InChI=1S/C32H55NO27/c33-1-2-51-28-18(45)13(40)22(8(4-35)53-28)56-30-19(46)14(41)23(9(5-36)54-30)57-31-20(47)15(42)24(10(6-37)55-31)58-32-21(48)16(43)25(26(60-32)27(49)50)59-29-17(44)12(39)11(38)7(3-34)52-29/h7-26,28-32,34-48H,1-6,33H2,(H,49,50)/t7?,8?,9?,10?,11-,12+,13-,14-,15-,16-,17?,18?,19?,20?,21?,22+,23-,24-,25+,26?,28+,29-,30-,31+,32-/m1/s1.

What are the key properties of (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 885.77 g/mol, XLogP of -11.85, 16 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3R,4R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 153419871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).