2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid

C20H35NO17S — CID 10793580

About 2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid

2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid (PubChem CID 10793580) has the molecular formula C20H35NO17S and a molecular weight of 593.56 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid
• PubChem CID: 10793580
• Molecular Formula: C20H35NO17S
• Molecular Weight: 593.56 g/mol
• Exact Mass: 593.16
• IUPAC Name: 2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid
• SMILES: O=C(O)CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2O[C@H](CNC(=O)CCCCCOS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C20H35NO17S/c22-7-10-14(27)18(34-8-12(24)25)17(30)20(37-10)38-19-16(29)15(28)13(26)9(36-19)6-21-11(23)4-2-1-3-5-35-39(31,32)33/h9-10,13-20,22,26-30H,1-8H2,(H,21,23)(H,24,25)(H,31,32,33)/t9-,10-,13-,14+,15+,16+,17-,18+,19-,20+/m1/s1
• InChIKey: DXKOOKBECQZPDP-CQTJCITJSA-N
• XLogP: -4.78
• TPSA: 288.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	-4.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid?

The IUPAC name of 2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid (CID 10793580) is 2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid.

What is the SMILES notation for 2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid?

The canonical SMILES for 2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid is O=C(O)CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2O[C@H](CNC(=O)CCCCCOS(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of 2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid?

The InChIKey is DXKOOKBECQZPDP-CQTJCITJSA-N. The full InChI is InChI=1S/C20H35NO17S/c22-7-10-14(27)18(34-8-12(24)25)17(30)20(37-10)38-19-16(29)15(28)13(26)9(36-19)6-21-11(23)4-2-1-3-5-35-39(31,32)33/h9-10,13-20,22,26-30H,1-8H2,(H,21,23)(H,24,25)(H,31,32,33)/t9-,10-,13-,14+,15+,16+,17-,18+,19-,20+/m1/s1.

What are the key properties of 2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid?

2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid has a molecular weight of 593.56 g/mol, XLogP of -4.78, 15 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(6-sulfooxyhexanoylamino)methyl]oxan-2-yl]oxyoxan-4-yl]oxyacetic acid is sourced from PubChem (CID 10793580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).