(2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C24H42O10 — CID 131769830

About (2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131769830) has the molecular formula C24H42O10 and a molecular weight of 490.59 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 131769830
• Molecular Formula: C24H42O10
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.28
• IUPAC Name: (2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCCC[C@H](O)[C@H](C/C=C\CCCCCCCC(=O)O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H42O10/c1-2-3-10-13-16(25)17(14-11-8-6-4-5-7-9-12-15-18(26)27)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h8,11,16-17,19-22,24-25,28-30H,2-7,9-10,12-15H2,1H3,(H,26,27)(H,31,32)/b11-8-/t16-,17-,19-,20+,21-,22-,24-/m0/s1
• InChIKey: WDJRXGFYLUIKBX-GRIBZEQKSA-N
• XLogP: 1.97
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131769830) is (2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCC[C@H](O)[C@H](C/C=C\CCCCCCCC(=O)O)O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is WDJRXGFYLUIKBX-GRIBZEQKSA-N. The full InChI is InChI=1S/C24H42O10/c1-2-3-10-13-16(25)17(14-11-8-6-4-5-7-9-12-15-18(26)27)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h8,11,16-17,19-22,24-25,28-30H,2-7,9-10,12-15H2,1H3,(H,26,27)(H,31,32)/b11-8-/t16-,17-,19-,20+,21-,22-,24-/m0/s1.

What are the key properties of (2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 490.59 g/mol, XLogP of 1.97, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6S)-6-[(Z,6S,7S)-17-carboxy-6-hydroxyheptadec-9-en-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131769830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).