(6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol

C26H42O3 — CID 122384815

IUPAC(6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol
SMILESCC(C)CCCCCCC#C[C@@H](O)CCCCCCCC[C@@H](O)C#CC#CCO
InChIInChI=1S/C26H42O3/c1-24(2)18-12-7-3-4-8-13-19-25(28)20-14-9-5-6-10-15-21-26(29)22-16-11-17-23-27/h24-29H,3-10,12,14-15,18,20-21,23H2,1-2H3/t25-,26-/m1/s1
InChIKeyWDPWUYBISVHUSR-CLJLJLNGSA-N
MW402.62 g/mol
LogP4.83
Rot. Bonds15

About (6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol

(6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol (PubChem CID 122384815) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol.

Molecular Properties

Compound Name(6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol
PubChem CID122384815
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name(6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol
SMILESCC(C)CCCCCCC#C[C@@H](O)CCCCCCCC[C@@H](O)C#CC#CCO
InChIInChI=1S/C26H42O3/c1-24(2)18-12-7-3-4-8-13-19-25(28)20-14-9-5-6-10-15-21-26(29)22-16-11-17-23-27/h24-29H,3-10,12,14-15,18,20-21,23H2,1-2H3/t25-,26-/m1/s1
InChIKeyWDPWUYBISVHUSR-CLJLJLNGSA-N
XLogP4.83
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol?
The IUPAC name of (6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol (CID 122384815) is (6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol.
What is the SMILES notation for (6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol?
The canonical SMILES for (6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol is CC(C)CCCCCCC#C[C@@H](O)CCCCCCCC[C@@H](O)C#CC#CCO.
What is the InChIKey of (6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol?
The InChIKey is WDPWUYBISVHUSR-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H42O3/c1-24(2)18-12-7-3-4-8-13-19-25(28)20-14-9-5-6-10-15-21-26(29)22-16-11-17-23-27/h24-29H,3-10,12,14-15,18,20-21,23H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of (6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol?
(6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol has a molecular weight of 402.62 g/mol, XLogP of 4.83, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,15S)-24-methylpentacosa-2,4,16-triyne-1,6,15-triol is sourced from PubChem (CID 122384815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).