(3S,4S,6R)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C29H49NO23 — CID 122579215

About (3S,4S,6R)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,6R)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 122579215) has the molecular formula C29H49NO23 and a molecular weight of 779.69 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 122579215
• Molecular Formula: C29H49NO23
• Molecular Weight: 779.69 g/mol
• Exact Mass: 779.27
• IUPAC Name: (3S,4S,6R)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: NCCCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)[C@H](O)C3O)C2O)[C@H](O)C1O
• InChI: InChI=1S/C29H49NO23/c30-4-2-1-3-5-46-26-15(38)12(35)19(8(6-31)47-26)50-29-18(41)21(17(40)23(53-29)25(44)45)51-27-16(39)13(36)20(9(7-32)48-27)49-28-14(37)10(33)11(34)22(52-28)24(42)43/h8-23,26-29,31-41H,1-7,30H2,(H,42,43)(H,44,45)/t8?,9?,10-,11-,12+,13+,14?,15?,16?,17-,18?,19+,20+,21-,22?,23?,26+,27-,28+,29+/m0/s1
• InChIKey: OEXKTGLDMKFLBZ-HYGUAFCBSA-N
• XLogP: -8.41
• TPSA: 396.99 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.69
LogP ≤ 5	-8.41
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,4S,6R)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6R)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 122579215) is (3S,4S,6R)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is OEXKTGLDMKFLBZ-HYGUAFCBSA-N. The full InChI is InChI=1S/C29H49NO23/c30-4-2-1-3-5-46-26-15(38)12(35)19(8(6-31)47-26)50-29-18(41)21(17(40)23(53-29)25(44)45)51-27-16(39)13(36)20(9(7-32)48-27)49-28-14(37)10(33)11(34)22(52-28)24(42)43/h8-23,26-29,31-41H,1-7,30H2,(H,42,43)(H,44,45)/t8?,9?,10-,11-,12+,13+,14?,15?,16?,17-,18?,19+,20+,21-,22?,23?,26+,27-,28+,29+/m0/s1.

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

(3S,4S,6R)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 779.69 g/mol, XLogP of -8.41, 16 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[(3S,4R,6S)-6-[(2R,4S,5S)-2-[(3S,4R,6R)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 122579215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).