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

C29H51NO22 — CID 130360336

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

(3S,6R)-6-(5-aminopentoxy)-3-[(2R,5R)-5-[(2R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 130360336) has the molecular formula C29H51NO22 and a molecular weight of 765.71 g/mol. Its IUPAC name is (3S,6R)-6-(5-aminopentoxy)-3-[(2R,5R)-5-[(2R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6R)-6-(5-aminopentoxy)-3-[(2R,5R)-5-[(2R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 130360336
• Molecular Formula: C29H51NO22
• Molecular Weight: 765.71 g/mol
• Exact Mass: 765.29
• IUPAC Name: (3S,6R)-6-(5-aminopentoxy)-3-[(2R,5R)-5-[(2R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: NCCCCCO[C@@H]1OC(C(=O)O)[C@@H](O[C@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@@H](O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C29H51NO22/c30-4-2-1-3-5-45-26-18(40)16(38)23(24(52-26)25(43)44)51-29-20(42)15(37)22(11(8-33)48-29)50-28-19(41)14(36)21(10(7-32)47-28)49-27-17(39)13(35)12(34)9(6-31)46-27/h9-24,26-29,31-42H,1-8,30H2,(H,43,44)/t9?,10?,11?,12-,13?,14?,15?,16?,17?,18?,19?,20?,21-,22+,23+,24?,26-,27+,28-,29-/m1/s1
• InChIKey: OJJCXKXNBFGPEZ-VSOZBYTHSA-N
• XLogP: -8.50
• TPSA: 379.92 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.71
LogP ≤ 5	-8.50
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,6R)-6-(5-aminopentoxy)-3-[(2R,5R)-5-[(2R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 130360336) is (3S,6R)-6-(5-aminopentoxy)-3-[(2R,5R)-5-[(2R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is OJJCXKXNBFGPEZ-VSOZBYTHSA-N. The full InChI is InChI=1S/C29H51NO22/c30-4-2-1-3-5-45-26-18(40)16(38)23(24(52-26)25(43)44)51-29-20(42)15(37)22(11(8-33)48-29)50-28-19(41)14(36)21(10(7-32)47-28)49-27-17(39)13(35)12(34)9(6-31)46-27/h9-24,26-29,31-42H,1-8,30H2,(H,43,44)/t9?,10?,11?,12-,13?,14?,15?,16?,17?,18?,19?,20?,21-,22+,23+,24?,26-,27+,28-,29-/m1/s1.

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

(3S,6R)-6-(5-aminopentoxy)-3-[(2R,5R)-5-[(2R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 765.71 g/mol, XLogP of -8.50, 16 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-6-(5-aminopentoxy)-3-[(2R,5R)-5-[(2R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 130360336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).