[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

C49H80O10 — CID 134782071

IUPAC[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
InChIInChI=1S/C49H80O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(52)58-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)40-56-44(51)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31,33,35,37,42-43,46-50,53-55H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,32,34,36,38-41H2,1-2H3/b7-5+,13-11+,19-17+,22-21+,28-26+,33-31+,37-35+/t42-,43-,46+,47?,48?,49-/m1/s1
InChIKeyYOOZWONAEKHSNZ-CVYCDNLBSA-N
MW829.17 g/mol
LogP9.77
Rot. Bonds36

About [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate

[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 134782071) has the molecular formula C49H80O10 and a molecular weight of 829.17 g/mol. Its IUPAC name is [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

Compound Name[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
PubChem CID134782071
Molecular FormulaC49H80O10
Molecular Weight829.17 g/mol
Exact Mass828.58
IUPAC Name[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O
InChIInChI=1S/C49H80O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(52)58-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)40-56-44(51)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31,33,35,37,42-43,46-50,53-55H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,32,34,36,38-41H2,1-2H3/b7-5+,13-11+,19-17+,22-21+,28-26+,33-31+,37-35+/t42-,43-,46+,47?,48?,49-/m1/s1
InChIKeyYOOZWONAEKHSNZ-CVYCDNLBSA-N
XLogP9.77
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.17
LogP ≤ 59.77
H-Bond Donors ≤ 54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate with MolForge

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Related Compounds

[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
CID 134759418
[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
CID 134745643
[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate
CID 134723957
[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
CID 134741498
[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate
CID 134739112
[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
CID 138307692
[2-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadeca-10,13-dienoate
CID 162852234
[(2R)-2-heptadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
CID 134717714
[1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 138283103
[1-[(Z)-henicos-11-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 138183516
[1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 138230256
[1-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
CID 138221658

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?
The IUPAC name of [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate (CID 134782071) is [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate.
What is the SMILES notation for [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?
The canonical SMILES for [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O.
What is the InChIKey of [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?
The InChIKey is YOOZWONAEKHSNZ-CVYCDNLBSA-N. The full InChI is InChI=1S/C49H80O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(52)58-42(41-57-49-48(55)47(54)46(53)43(39-50)59-49)40-56-44(51)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,31,33,35,37,42-43,46-50,53-55H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,32,34,36,38-41H2,1-2H3/b7-5+,13-11+,19-17+,22-21+,28-26+,33-31+,37-35+/t42-,43-,46+,47?,48?,49-/m1/s1.
What are the key properties of [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate?
[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 829.17 g/mol, XLogP of 9.77, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 134782071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).