5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid

C34H64O9 — CID 118541446

About 5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid

5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid (PubChem CID 118541446) has the molecular formula C34H64O9 and a molecular weight of 616.88 g/mol. Its IUPAC name is 5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid.

Molecular Properties

• Compound Name: 5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid
• PubChem CID: 118541446
• Molecular Formula: C34H64O9
• Molecular Weight: 616.88 g/mol
• Exact Mass: 616.46
• IUPAC Name: 5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid
• SMILES: CCCCCCCCCCCC(O)C(C(=O)O)C(=O)CC(O)CCCCCCCCCCCC1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C34H64O9/c1-3-4-5-6-7-9-13-16-19-22-27(36)30(34(41)42)28(37)24-26(35)21-18-15-12-10-8-11-14-17-20-23-29-32(39)33(40)31(38)25(2)43-29/h25-27,29-33,35-36,38-40H,3-24H2,1-2H3,(H,41,42)/t25-,26?,27?,29?,30?,31-,32-,33+/m1/s1
• InChIKey: PJIADFPNVWVEAJ-KKEOBGFMSA-N
• XLogP: 5.45
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.88
LogP ≤ 5	5.45
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid?

The IUPAC name of 5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid (CID 118541446) is 5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid.

What is the SMILES notation for 5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid?

The canonical SMILES for 5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid is CCCCCCCCCCCC(O)C(C(=O)O)C(=O)CC(O)CCCCCCCCCCCC1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid?

The InChIKey is PJIADFPNVWVEAJ-KKEOBGFMSA-N. The full InChI is InChI=1S/C34H64O9/c1-3-4-5-6-7-9-13-16-19-22-27(36)30(34(41)42)28(37)24-26(35)21-18-15-12-10-8-11-14-17-20-23-29-32(39)33(40)31(38)25(2)43-29/h25-27,29-33,35-36,38-40H,3-24H2,1-2H3,(H,41,42)/t25-,26?,27?,29?,30?,31-,32-,33+/m1/s1.

What are the key properties of 5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid?

5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid has a molecular weight of 616.88 g/mol, XLogP of 5.45, 27 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(1-hydroxydodecyl)-3-oxo-16-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexadecanoic acid is sourced from PubChem (CID 118541446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).