1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate

C43H81NO7 — CID 155105389

IUPAC1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCC(=O)OC(C)(C)CCO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H81NO7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(46)38(37-50-41(48)33-34-42(49)51-43(3,4)35-36-45)44-40(47)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h29,31,38-39,45-46H,5-28,30,32-37H2,1-4H3,(H,44,47)/b31-29+/t38-,39+/m0/s1
InChIKeyULVZBURHBRXHLI-UILYIWLRSA-N
MW724.12 g/mol
LogP10.60
Rot. Bonds37

About 1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate

1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate (PubChem CID 155105389) has the molecular formula C43H81NO7 and a molecular weight of 724.12 g/mol. Its IUPAC name is 1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate
PubChem CID155105389
Molecular FormulaC43H81NO7
Molecular Weight724.12 g/mol
Exact Mass723.60
IUPAC Name1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCC(=O)OC(C)(C)CCO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H81NO7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(46)38(37-50-41(48)33-34-42(49)51-43(3,4)35-36-45)44-40(47)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h29,31,38-39,45-46H,5-28,30,32-37H2,1-4H3,(H,44,47)/b31-29+/t38-,39+/m0/s1
InChIKeyULVZBURHBRXHLI-UILYIWLRSA-N
XLogP10.60
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.12
LogP ≤ 510.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
CID 118701791
4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate
CID 163304548
N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
CID 54102767
[34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate
CID 138274601
[14-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-14-oxotetradecyl] docosanoate
CID 138138733
[15-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-15-oxopentadecyl] heptadecanoate
CID 138134727
[28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate
CID 138237920
[27-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-27-oxoheptacosyl] heptadecanoate
CID 138191081
[35-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-35-oxopentatriacontyl] tetradecanoate
CID 138150876
[26-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-26-oxohexacosyl] henicosanoate
CID 138117330
[21-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-21-oxohenicosyl] hexadecanoate
CID 138124661
[14-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-14-oxotetradecyl] pentadecanoate
CID 138208566

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate?
The IUPAC name of 1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate (CID 155105389) is 1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate.
What is the SMILES notation for 1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate?
The canonical SMILES for 1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCC(=O)OC(C)(C)CCO)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate?
The InChIKey is ULVZBURHBRXHLI-UILYIWLRSA-N. The full InChI is InChI=1S/C43H81NO7/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(46)38(37-50-41(48)33-34-42(49)51-43(3,4)35-36-45)44-40(47)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h29,31,38-39,45-46H,5-28,30,32-37H2,1-4H3,(H,44,47)/b31-29+/t38-,39+/m0/s1.
What are the key properties of 1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate?
1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate has a molecular weight of 724.12 g/mol, XLogP of 10.60, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 4-O-(4-hydroxy-2-methylbutan-2-yl) butanedioate is sourced from PubChem (CID 155105389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).