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

C26H45NO22 — CID 130360365

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

(3S,6R)-6-[(3S,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 130360365) has the molecular formula C26H45NO22 and a molecular weight of 723.63 g/mol. Its IUPAC name is (3S,6R)-6-[(3S,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6R)-6-[(3S,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 130360365
• Molecular Formula: C26H45NO22
• Molecular Weight: 723.63 g/mol
• Exact Mass: 723.24
• IUPAC Name: (3S,6R)-6-[(3S,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: NCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)C(O)C3O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C26H45NO22/c27-1-2-42-23-15(37)11(33)18(7(4-29)44-23)47-26-17(39)13(35)20(21(49-26)22(40)41)48-25-16(38)12(34)19(8(5-30)45-25)46-24-14(36)10(32)9(31)6(3-28)43-24/h6-21,23-26,28-39H,1-5,27H2,(H,40,41)/t6?,7?,8?,9-,10+,11?,12?,13?,14?,15?,16?,17?,18-,19+,20+,21?,23-,24-,25-,26-/m1/s1
• InChIKey: VADTZNMVTPXUDM-CLCBSPNZSA-N
• XLogP: -9.67
• TPSA: 379.92 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.63
LogP ≤ 5	-9.67
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of (3S,6R)-6-[(3S,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 130360365) is (3S,6R)-6-[(3S,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is VADTZNMVTPXUDM-CLCBSPNZSA-N. The full InChI is InChI=1S/C26H45NO22/c27-1-2-42-23-15(37)11(33)18(7(4-29)44-23)47-26-17(39)13(35)20(21(49-26)22(40)41)48-25-16(38)12(34)19(8(5-30)45-25)46-24-14(36)10(32)9(31)6(3-28)43-24/h6-21,23-26,28-39H,1-5,27H2,(H,40,41)/t6?,7?,8?,9-,10+,11?,12?,13?,14?,15?,16?,17?,18-,19+,20+,21?,23-,24-,25-,26-/m1/s1.

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

(3S,6R)-6-[(3S,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 723.63 g/mol, XLogP of -9.67, 13 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-6-[(3S,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 130360365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).