(2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid

C18H26O21 — CID 87194699

About (2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid

(2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid (PubChem CID 87194699) has the molecular formula C18H26O21 and a molecular weight of 578.39 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid.

Molecular Properties

• Compound Name: (2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid
• PubChem CID: 87194699
• Molecular Formula: C18H26O21
• Molecular Weight: 578.39 g/mol
• Exact Mass: 578.10
• IUPAC Name: (2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid
• SMILES: O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O[C@@H]([C@@H](O)[C@H](O)C(=O)O)[C@@H](OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O
• InChI: InChI=1S/C18H26O21/c19-1-2(20)3(21)4(22)10(28)17(36)38-12(7(25)9(27)15(32)33)13(16(34)35)39-18(37)11(29)6(24)5(23)8(26)14(30)31/h1-13,20-29H,(H,30,31)(H,32,33)(H,34,35)/t2-,3+,4-,5+,6-,7-,8-,9-,10-,11+,12-,13+/m0/s1
• InChIKey: ZAXCDVAUJRDPMB-XJQWNMQUSA-N
• XLogP: -9.13
• TPSA: 383.87 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.39
LogP ≤ 5	-9.13
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid?

The IUPAC name of (2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid (CID 87194699) is (2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid.

What is the SMILES notation for (2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid?

The canonical SMILES for (2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O[C@@H]([C@@H](O)[C@H](O)C(=O)O)[C@@H](OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O.

What is the InChIKey of (2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid?

The InChIKey is ZAXCDVAUJRDPMB-XJQWNMQUSA-N. The full InChI is InChI=1S/C18H26O21/c19-1-2(20)3(21)4(22)10(28)17(36)38-12(7(25)9(27)15(32)33)13(16(34)35)39-18(37)11(29)6(24)5(23)8(26)14(30)31/h1-13,20-29H,(H,30,31)(H,32,33)(H,34,35)/t2-,3+,4-,5+,6-,7-,8-,9-,10-,11+,12-,13+/m0/s1.

What are the key properties of (2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid?

(2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid has a molecular weight of 578.39 g/mol, XLogP of -9.13, 17 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid is sourced from PubChem (CID 87194699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).