[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C54H84O14 — CID 130467963

IUPAC[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C54H84O14/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(59)62-39-47(40-63-50(60)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-64-54-53(67-46(6)58)52(66-45(5)57)51(65-44(4)56)48(68-54)42-61-43(3)55/h9-12,15-18,21-24,47-48,51-54H,7-8,13-14,19-20,25-42H2,1-6H3/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-/t48-,51-,52+,53-,54-/m1/s1
InChIKeyRKRFYPBDGFOXRC-YTRBDMBUSA-N
MW957.25 g/mol
LogP10.97
Rot. Bonds38

About [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 130467963) has the molecular formula C54H84O14 and a molecular weight of 957.25 g/mol. Its IUPAC name is [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID130467963
Molecular FormulaC54H84O14
Molecular Weight957.25 g/mol
Exact Mass956.59
IUPAC Name[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C54H84O14/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(59)62-39-47(40-63-50(60)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-64-54-53(67-46(6)58)52(66-45(5)57)51(65-44(4)56)48(68-54)42-61-43(3)55/h9-12,15-18,21-24,47-48,51-54H,7-8,13-14,19-20,25-42H2,1-6H3/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-/t48-,51-,52+,53-,54-/m1/s1
InChIKeyRKRFYPBDGFOXRC-YTRBDMBUSA-N
XLogP10.97
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.25
LogP ≤ 510.97
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 [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 130467990
[(2S)-3-[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 159421725
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-non-2-enoxy]oxan-2-yl]methyl acetate
CID 10939648
[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate
CID 171337261
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]oxan-2-yl]methyl acetate
CID 67938140
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate
CID 22890126
2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 11061271
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybut-2-enoxy]oxan-2-yl]methyl acetate
CID 11814637
[(2R,4S,5R)-3,5-bis[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoxy]-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate
CID 165379605
[(2S)-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 10327860
[(2S)-2-hydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 51692838

Frequently Asked Questions

What is the IUPAC name of [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 130467963) is [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is RKRFYPBDGFOXRC-YTRBDMBUSA-N. The full InChI is InChI=1S/C54H84O14/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(59)62-39-47(40-63-50(60)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-64-54-53(67-46(6)58)52(66-45(5)57)51(65-44(4)56)48(68-54)42-61-43(3)55/h9-12,15-18,21-24,47-48,51-54H,7-8,13-14,19-20,25-42H2,1-6H3/b11-9-,12-10-,17-15-,18-16-,23-21-,24-22-/t48-,51-,52+,53-,54-/m1/s1.
What are the key properties of [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 957.25 g/mol, XLogP of 10.97, 38 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 130467963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).