3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid

C44H49NO12 — CID 126682446

IUPAC3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid
SMILES[2H]C([2H])([2H])C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O[C@H](C(=O)COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)NCCC(=O)O
InChIInChI=1S/C44H49NO12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-40(50)54-32-36(47)41(42(51)45-31-30-39(48)49)57-44(53)35-26-22-24-28-38(35)56-43(52)34-25-21-23-27-37(34)55-33(2)46/h4-5,7-8,10-11,13-14,16-17,19-28,41H,3,6,9,12,15,18,29-32H2,1-2H3,(H,45,51)(H,48,49)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t41-/m1/s1/i2D3
InChIKeyMPKOFYZDLQWOQC-CPZLYIPYSA-N
MW786.89 g/mol
LogP7.15
Rot. Bonds26

About 3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid

3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid (PubChem CID 126682446) has the molecular formula C44H49NO12 and a molecular weight of 786.89 g/mol. Its IUPAC name is 3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid
PubChem CID126682446
Molecular FormulaC44H49NO12
Molecular Weight786.89 g/mol
Exact Mass786.34
IUPAC Name3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid
SMILES[2H]C([2H])([2H])C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O[C@H](C(=O)COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)NCCC(=O)O
InChIInChI=1S/C44H49NO12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-40(50)54-32-36(47)41(42(51)45-31-30-39(48)49)57-44(53)35-26-22-24-28-38(35)56-43(52)34-25-21-23-27-37(34)55-33(2)46/h4-5,7-8,10-11,13-14,16-17,19-28,41H,3,6,9,12,15,18,29-32H2,1-2H3,(H,45,51)(H,48,49)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t41-/m1/s1/i2D3
InChIKeyMPKOFYZDLQWOQC-CPZLYIPYSA-N
XLogP7.15
TPSA188.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.89
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 123436622
4-[[2-(2-acetyloxybenzoyl)oxybenzoyl]amino]-5-icosa-5,8,11,14,17-pentaenoyloxy-5-oxopentanoic acid
CID 123406968
methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate
CID 165349199
2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid
CID 74762667
[3-[(2-acetyloxybenzoyl)amino]-2-docosa-4,7,10,13,16,19-hexaenoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate
CID 72539738
3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 90184378
[2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate
CID 123384560
5-[(2-acetyloxybenzoyl)amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanoic acid
CID 59193317
phenyl 2-butanoyloxybenzoate
CID 174960462
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
methyl 2-butanoyloxybenzoate
CID 836876
3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 123874635

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid (CID 126682446) is 3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid is [2H]C([2H])([2H])C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O[C@H](C(=O)COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid?
The InChIKey is MPKOFYZDLQWOQC-CPZLYIPYSA-N. The full InChI is InChI=1S/C44H49NO12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-40(50)54-32-36(47)41(42(51)45-31-30-39(48)49)57-44(53)35-26-22-24-28-38(35)56-43(52)34-25-21-23-27-37(34)55-33(2)46/h4-5,7-8,10-11,13-14,16-17,19-28,41H,3,6,9,12,15,18,29-32H2,1-2H3,(H,45,51)(H,48,49)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t41-/m1/s1/i2D3.
What are the key properties of 3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid?
3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid has a molecular weight of 786.89 g/mol, XLogP of 7.15, 26 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-4-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxy-3-oxo-2-[2-[2-(2,2,2-trideuterioacetyl)oxybenzoyl]oxybenzoyl]oxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 126682446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).