5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid

C32H58O13 — CID 22844827

About 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid

5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid (PubChem CID 22844827) has the molecular formula C32H58O13 and a molecular weight of 650.80 g/mol. Its IUPAC name is 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid.

Molecular Properties

• Compound Name: 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
• PubChem CID: 22844827
• Molecular Formula: C32H58O13
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.39
• IUPAC Name: 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
• SMILES: CCCCCCCC(O)C(C(=O)O)C(=O)C(C(O)CCCCCCC[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C32H58O13/c1-4-5-6-8-11-15-20(34)23(32(42)43)27(38)22(31-30(41)29(40)25(36)18(3)45-31)19(33)14-12-9-7-10-13-16-21-26(37)28(39)24(35)17(2)44-21/h17-26,28-31,33-37,39-41H,4-16H2,1-3H3,(H,42,43)/t17-,18-,19?,20?,21-,22?,23?,24-,25-,26-,28+,29+,30+,31-/m0/s1
• InChIKey: YLGPYNOZSPFVAA-DQSAQSGDSA-N
• XLogP: 0.43
• TPSA: 234.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid?

The IUPAC name of 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid (CID 22844827) is 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid.

What is the SMILES notation for 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid?

The canonical SMILES for 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid is CCCCCCCC(O)C(C(=O)O)C(=O)C(C(O)CCCCCCC[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid?

The InChIKey is YLGPYNOZSPFVAA-DQSAQSGDSA-N. The full InChI is InChI=1S/C32H58O13/c1-4-5-6-8-11-15-20(34)23(32(42)43)27(38)22(31-30(41)29(40)25(36)18(3)45-31)19(33)14-12-9-7-10-13-16-21-26(37)28(39)24(35)17(2)44-21/h17-26,28-31,33-37,39-41H,4-16H2,1-3H3,(H,42,43)/t17-,18-,19?,20?,21-,22?,23?,24-,25-,26-,28+,29+,30+,31-/m0/s1.

What are the key properties of 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid?

5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid has a molecular weight of 650.80 g/mol, XLogP of 0.43, 20 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-4,12-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid is sourced from PubChem (CID 22844827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).