(20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol

C52H106O6 — CID 54205594

IUPAC(20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol
SMILESCCCCCCCCCCCCCCCCCCC(O)[C@](O)(CCCCC)[C@@H](O)[C@H](O)[C@@](O)(CCCCC)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H106O6/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47(53)51(57,45-41-11-7-3)49(55)50(56)52(58,46-42-12-8-4)48(54)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h47-50,53-58H,5-46H2,1-4H3/t47?,48?,49-,50-,51+,52+/m0/s1
InChIKeyPSGILCYSCBTPEB-NNYYAGTASA-N
MW827.41 g/mol
LogP14.36
Rot. Bonds47

About (20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol

(20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol (PubChem CID 54205594) has the molecular formula C52H106O6 and a molecular weight of 827.41 g/mol. Its IUPAC name is (20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol.

Molecular Properties

Compound Name(20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol
PubChem CID54205594
Molecular FormulaC52H106O6
Molecular Weight827.41 g/mol
Exact Mass826.80
IUPAC Name(20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol
SMILESCCCCCCCCCCCCCCCCCCC(O)[C@](O)(CCCCC)[C@@H](O)[C@H](O)[C@@](O)(CCCCC)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H106O6/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47(53)51(57,45-41-11-7-3)49(55)50(56)52(58,46-42-12-8-4)48(54)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h47-50,53-58H,5-46H2,1-4H3/t47?,48?,49-,50-,51+,52+/m0/s1
InChIKeyPSGILCYSCBTPEB-NNYYAGTASA-N
XLogP14.36
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.41
LogP ≤ 514.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol with MolForge

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Related Compounds

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CID 87840656
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CID 90439854
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CID 158728411
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CID 57039341
3-methyldodecane-3,4-diol
CID 103448703
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CID 158364721

Frequently Asked Questions

What is the IUPAC name of (20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol?
The IUPAC name of (20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol (CID 54205594) is (20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol.
What is the SMILES notation for (20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol?
The canonical SMILES for (20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol is CCCCCCCCCCCCCCCCCCC(O)[C@](O)(CCCCC)[C@@H](O)[C@H](O)[C@@](O)(CCCCC)C(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol?
The InChIKey is PSGILCYSCBTPEB-NNYYAGTASA-N. The full InChI is InChI=1S/C52H106O6/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47(53)51(57,45-41-11-7-3)49(55)50(56)52(58,46-42-12-8-4)48(54)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h47-50,53-58H,5-46H2,1-4H3/t47?,48?,49-,50-,51+,52+/m0/s1.
What are the key properties of (20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol?
(20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol has a molecular weight of 827.41 g/mol, XLogP of 14.36, 47 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol is sourced from PubChem (CID 54205594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).