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

C30H56O11 — CID 156580427

IUPAC(3R,5R)-5-[(3R,5R)-5-[(3R,5S)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid
SMILESCCCCC[C@H](O)C[C@@H](O)CC(=O)O[C@H](CCCCC)C[C@@H](O)CC(=O)O[C@H](CCCC(C)O)C[C@@H](O)CC(=O)O
InChIInChI=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+/m0/s1
InChIKeyQIYAHVFPCSLOLV-HFUIXXASSA-N
MW592.77 g/mol
LogP3.39
Rot. Bonds26

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

(3R,5R)-5-[(3R,5R)-5-[(3R,5S)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid (PubChem CID 156580427) has the molecular formula C30H56O11 and a molecular weight of 592.77 g/mol. Its IUPAC name is (3R,5R)-5-[(3R,5R)-5-[(3R,5S)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid.

Molecular Properties

Compound Name(3R,5R)-5-[(3R,5R)-5-[(3R,5S)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid
PubChem CID156580427
Molecular FormulaC30H56O11
Molecular Weight592.77 g/mol
Exact Mass592.38
IUPAC Name(3R,5R)-5-[(3R,5R)-5-[(3R,5S)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid
SMILESCCCCC[C@H](O)C[C@@H](O)CC(=O)O[C@H](CCCCC)C[C@@H](O)CC(=O)O[C@H](CCCC(C)O)C[C@@H](O)CC(=O)O
InChIInChI=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+/m0/s1
InChIKeyQIYAHVFPCSLOLV-HFUIXXASSA-N
XLogP3.39
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 53.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[(3R,5R)-5-[(3R,5S)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid?
The IUPAC name of (3R,5R)-5-[(3R,5R)-5-[(3R,5S)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid (CID 156580427) is (3R,5R)-5-[(3R,5R)-5-[(3R,5S)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid.
What is the SMILES notation for (3R,5R)-5-[(3R,5R)-5-[(3R,5S)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid?
The canonical SMILES for (3R,5R)-5-[(3R,5R)-5-[(3R,5S)-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](CCCC(C)O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-5-[(3R,5R)-5-[(3R,5S)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid?
The InChIKey is QIYAHVFPCSLOLV-HFUIXXASSA-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+/m0/s1.
What are the key properties of (3R,5R)-5-[(3R,5R)-5-[(3R,5S)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid?
(3R,5R)-5-[(3R,5R)-5-[(3R,5S)-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 (3R,5R)-5-[(3R,5R)-5-[(3R,5S)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid is sourced from PubChem (CID 156580427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).