2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol

C66H131NO5 — CID 123666691

IUPAC2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol
SMILESCCCCCC=CCC=CCCCCCCCC(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)NC(CO)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C66H131NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,63-71H,3-10,12,14-16,18-30,32-62H2,1-2H3
InChIKeyMORVTMBAGXKASV-UHFFFAOYSA-N
MW1018.78 g/mol
LogP20.17
Rot. Bonds63

About 2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol

2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol (PubChem CID 123666691) has the molecular formula C66H131NO5 and a molecular weight of 1018.78 g/mol. Its IUPAC name is 2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol.

Molecular Properties

Compound Name2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol
PubChem CID123666691
Molecular FormulaC66H131NO5
Molecular Weight1018.78 g/mol
Exact Mass1018.00
IUPAC Name2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol
SMILESCCCCCC=CCC=CCCCCCCCC(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)NC(CO)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C66H131NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,63-71H,3-10,12,14-16,18-30,32-62H2,1-2H3
InChIKeyMORVTMBAGXKASV-UHFFFAOYSA-N
XLogP20.17
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds63
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.78
LogP ≤ 520.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol with MolForge

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Launch Full Analysis

Related Compounds

(Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol
CID 143858810
1-octadec-9-enoxyethane-1,2-diol
CID 173099928
[21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate
CID 138182294
[(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate
CID 138219455
[(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate
CID 138229518
[(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate
CID 138275537
[(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate
CID 138130737
[34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate
CID 138219761
[(12Z,15Z)-34-(1,3-dihydroxynonadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate
CID 138261937
[(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate
CID 138284804
[(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate
CID 138303055
[38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriacontyl] (11Z,14Z)-henicosa-11,14-dienoate
CID 138122703

Frequently Asked Questions

What is the IUPAC name of 2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol?
The IUPAC name of 2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol (CID 123666691) is 2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol.
What is the SMILES notation for 2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol?
The canonical SMILES for 2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol is CCCCCC=CCC=CCCCCCCCC(O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)NC(CO)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol?
The InChIKey is MORVTMBAGXKASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H131NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,63-71H,3-10,12,14-16,18-30,32-62H2,1-2H3.
What are the key properties of 2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol?
2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol has a molecular weight of 1018.78 g/mol, XLogP of 20.17, 63 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hydroxy-30-(1-hydroxyoctadeca-9,12-dienoxy)triacontyl]amino]octadecane-1,3-diol is sourced from PubChem (CID 123666691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).