(3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid

C30H56O11 — CID 162945086

About (3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid

(3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid (PubChem CID 162945086) has the molecular formula C30H56O11 and a molecular weight of 592.77 g/mol. Its IUPAC name is (3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid.

Molecular Properties

• Compound Name: (3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid
• PubChem CID: 162945086
• Molecular Formula: C30H56O11
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.38
• IUPAC Name: (3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid
• SMILES: CCCCC[C@@H](O)C[C@H](O)CC(=O)O[C@@H](CCCCC)C[C@@H](O)CC(=O)O[C@@H](CCC[C@@H](C)O)C[C@H](O)CC(=O)O
• InChI: InChI=1S/C30H56O11/c1-4-6-8-12-22(32)15-23(33)19-29(38)40-26(13-9-7-5-2)17-25(35)20-30(39)41-27(14-10-11-21(3)31)16-24(34)18-28(36)37/h21-27,31-35H,4-20H2,1-3H3,(H,36,37)/t21-,22-,23+,24+,25-,26+,27+/m1/s1
• InChIKey: QIYAHVFPCSLOLV-PUQCGMQSSA-N
• XLogP: 3.39
• TPSA: 191.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid?

The IUPAC name of (3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid (CID 162945086) is (3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid.

What is the SMILES notation for (3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid?

The canonical SMILES for (3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid is CCCCC[C@@H](O)C[C@H](O)CC(=O)O[C@@H](CCCCC)C[C@@H](O)CC(=O)O[C@@H](CCC[C@@H](C)O)C[C@H](O)CC(=O)O.

What is the InChIKey of (3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid?

The InChIKey is QIYAHVFPCSLOLV-PUQCGMQSSA-N. The full InChI is InChI=1S/C30H56O11/c1-4-6-8-12-22(32)15-23(33)19-29(38)40-26(13-9-7-5-2)17-25(35)20-30(39)41-27(14-10-11-21(3)31)16-24(34)18-28(36)37/h21-27,31-35H,4-20H2,1-3H3,(H,36,37)/t21-,22-,23+,24+,25-,26+,27+/m1/s1.

What are the key properties of (3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid?

(3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid has a molecular weight of 592.77 g/mol, XLogP of 3.39, 26 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid is sourced from PubChem (CID 162945086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).