[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C53H82O14 — CID 130468000

IUPAC[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C53H82O14/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(58)61-39-46(66-49(59)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-62-53-52(65-45(6)57)51(64-44(5)56)50(63-43(4)55)47(67-53)41-60-42(3)54/h15-18,21-24,27-30,46-47,50-53H,7-14,19-20,25-26,31-41H2,1-6H3/b17-15-,18-16-,23-21-,24-22-,29-27-,30-28-/t46-,47-,50+,51+,52-,53-/m1/s1
InChIKeySRUMZWYBHKNZFS-ZAYCGHJFSA-N
MW943.22 g/mol
LogP10.72
Rot. Bonds37

About [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 130468000) has the molecular formula C53H82O14 and a molecular weight of 943.22 g/mol. Its IUPAC name is [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
PubChem CID130468000
Molecular FormulaC53H82O14
Molecular Weight943.22 g/mol
Exact Mass942.57
IUPAC Name[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChIInChI=1S/C53H82O14/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(58)61-39-46(66-49(59)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-62-53-52(65-45(6)57)51(64-44(5)56)50(63-43(4)55)47(67-53)41-60-42(3)54/h15-18,21-24,27-30,46-47,50-53H,7-14,19-20,25-26,31-41H2,1-6H3/b17-15-,18-16-,23-21-,24-22-,29-27-,30-28-/t46-,47-,50+,51+,52-,53-/m1/s1
InChIKeySRUMZWYBHKNZFS-ZAYCGHJFSA-N
XLogP10.72
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.22
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The IUPAC name of [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 130468000) is [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.
What is the SMILES notation for [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The canonical SMILES for [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC.
What is the InChIKey of [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The InChIKey is SRUMZWYBHKNZFS-ZAYCGHJFSA-N. The full InChI is InChI=1S/C53H82O14/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(58)61-39-46(66-49(59)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-62-53-52(65-45(6)57)51(64-44(5)56)50(63-43(4)55)47(67-53)41-60-42(3)54/h15-18,21-24,27-30,46-47,50-53H,7-14,19-20,25-26,31-41H2,1-6H3/b17-15-,18-16-,23-21-,24-22-,29-27-,30-28-/t46-,47-,50+,51+,52-,53-/m1/s1.
What are the key properties of [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 943.22 g/mol, XLogP of 10.72, 37 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 130468000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).