[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate

C61H105NO10 — CID 164500162

IUPAC[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate
SMILESCC/C=C/C=C/C=C/C=C\CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C(O)/C=C/CCCCCCCCCCCC
InChIInChI=1S/C61H105NO10/c1-4-7-10-13-16-19-22-25-27-28-29-31-34-37-40-43-46-49-56(66)72-59-58(68)57(67)55(50-63)71-61(59)70-51-52(53(64)47-44-41-38-35-32-24-21-18-15-12-9-6-3)62-60(69)54(65)48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23,25-27,30,44,47,52-55,57-59,61,63-65,67-68H,4-7,9-10,12-13,15,18,21-22,24,28-29,31-43,45-46,48-51H2,1-3H3,(H,62,69)/b11-8+,17-14+,19-16-,23-20+,27-25-,30-26-,47-44+
InChIKeyZFRWEZAIEHCDHO-SYCAKHTRSA-N
MW1012.51 g/mol
LogP13.00
Rot. Bonds47

About [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 164500162) has the molecular formula C61H105NO10 and a molecular weight of 1012.51 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

Compound Name[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate
PubChem CID164500162
Molecular FormulaC61H105NO10
Molecular Weight1012.51 g/mol
Exact Mass1011.77
IUPAC Name[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate
SMILESCC/C=C/C=C/C=C/C=C\CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C(O)/C=C/CCCCCCCCCCCC
InChIInChI=1S/C61H105NO10/c1-4-7-10-13-16-19-22-25-27-28-29-31-34-37-40-43-46-49-56(66)72-59-58(68)57(67)55(50-63)71-61(59)70-51-52(53(64)47-44-41-38-35-32-24-21-18-15-12-9-6-3)62-60(69)54(65)48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23,25-27,30,44,47,52-55,57-59,61,63-65,67-68H,4-7,9-10,12-13,15,18,21-22,24,28-29,31-43,45-46,48-51H2,1-3H3,(H,62,69)/b11-8+,17-14+,19-16-,23-20+,27-25-,30-26-,47-44+
InChIKeyZFRWEZAIEHCDHO-SYCAKHTRSA-N
XLogP13.00
TPSA175.01 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.51
LogP ≤ 513.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate with MolForge

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Related Compounds

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(5E,7Z,9Z,11E,13E)-2-hydroxyhexadeca-5,7,9,11,13-pentaenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (18Z,21Z,24Z)-triaconta-18,21,24-trienoate
CID 164503863
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(E)-2-hydroxyicos-11-enoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (7E,9Z,11Z,13E,15E)-octadeca-7,9,11,13,15-pentaenoate
CID 164501707
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
CID 164500476
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 164505797
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11E,14E)-2-hydroxyheptadeca-11,14-dienoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (4E,7Z)-hexadeca-4,7-dienoate
CID 164501602
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-hexacos-17-enoate
CID 164508232
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(E)-2-hydroxydocos-13-enoyl]amino]hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-tetracos-15-enoate
CID 164510458
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate
CID 164504090
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate
CID 164504980
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate
CID 164505717
(11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide
CID 164502577
2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docos-13-enamide
CID 72764801

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate?
The IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate (CID 164500162) is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate.
What is the SMILES notation for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate?
The canonical SMILES for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate is CC/C=C/C=C/C=C/C=C\CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C(O)/C=C/CCCCCCCCCCCC.
What is the InChIKey of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate?
The InChIKey is ZFRWEZAIEHCDHO-SYCAKHTRSA-N. The full InChI is InChI=1S/C61H105NO10/c1-4-7-10-13-16-19-22-25-27-28-29-31-34-37-40-43-46-49-56(66)72-59-58(68)57(67)55(50-63)71-61(59)70-51-52(53(64)47-44-41-38-35-32-24-21-18-15-12-9-6-3)62-60(69)54(65)48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23,25-27,30,44,47,52-55,57-59,61,63-65,67-68H,4-7,9-10,12-13,15,18,21-22,24,28-29,31-43,45-46,48-51H2,1-3H3,(H,62,69)/b11-8+,17-14+,19-16-,23-20+,27-25-,30-26-,47-44+.
What are the key properties of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate?
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 1012.51 g/mol, XLogP of 13.00, 47 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(9Z,11E,13E,15E)-2-hydroxyoctadeca-9,11,13,15-tetraenoyl]amino]heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 164500162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).