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

C26H48O9 — CID 18631383

IUPAC5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
SMILESCCCCCCCC(O)C(C(=O)O)C(=O)CC(O)CCCCCCC[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H48O9/c1-3-4-5-7-11-14-19(28)22(26(33)34)20(29)16-18(27)13-10-8-6-9-12-15-21-24(31)25(32)23(30)17(2)35-21/h17-19,21-25,27-28,30-32H,3-16H2,1-2H3,(H,33,34)/t17-,18?,19?,21-,22?,23-,24-,25+/m0/s1
InChIKeyFPQCLPCOEOLPOT-AZSPFHRKSA-N
MW504.66 g/mol
LogP2.33
Rot. Bonds19

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

5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid (PubChem CID 18631383) has the molecular formula C26H48O9 and a molecular weight of 504.66 g/mol. Its IUPAC name is 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid.

Molecular Properties

Compound Name5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
PubChem CID18631383
Molecular FormulaC26H48O9
Molecular Weight504.66 g/mol
Exact Mass504.33
IUPAC Name5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
SMILESCCCCCCCC(O)C(C(=O)O)C(=O)CC(O)CCCCCCC[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H48O9/c1-3-4-5-7-11-14-19(28)22(26(33)34)20(29)16-18(27)13-10-8-6-9-12-15-21-24(31)25(32)23(30)17(2)35-21/h17-19,21-25,27-28,30-32H,3-16H2,1-2H3,(H,33,34)/t17-,18?,19?,21-,22?,23-,24-,25+/m0/s1
InChIKeyFPQCLPCOEOLPOT-AZSPFHRKSA-N
XLogP2.33
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Antibiotic A-31438
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Inostamycin
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2-(6-(6-(5'-Ethyl-2'-hydroxy-5'-(1-hydroxyethyl)-2,3',4-trimethyl(2,2'-bioxolan)-5-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-2-hydroxy-3,5-dimethyloxan-2-yl)propanoic acid
CID 163394
Ferensimycin B
CID 163395
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(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
(2S)-2-[(2R,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4S,6R)-6-[(2R,3R,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid
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Lysocellin
CID 10258453

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(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-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid (CID 18631383) is 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(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-12-[(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-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid is CCCCCCCC(O)C(C(=O)O)C(=O)CC(O)CCCCCCC[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-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid?
The InChIKey is FPQCLPCOEOLPOT-AZSPFHRKSA-N. The full InChI is InChI=1S/C26H48O9/c1-3-4-5-7-11-14-19(28)22(26(33)34)20(29)16-18(27)13-10-8-6-9-12-15-21-24(31)25(32)23(30)17(2)35-21/h17-19,21-25,27-28,30-32H,3-16H2,1-2H3,(H,33,34)/t17-,18?,19?,21-,22?,23-,24-,25+/m0/s1.
What are the key properties of 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid?
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid has a molecular weight of 504.66 g/mol, XLogP of 2.33, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid is sourced from PubChem (CID 18631383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).