[(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

C48H82N2O7 — CID 166042598

IUPAC[(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1COC(COC(=O)CN2CCN(C)CC2)[C@@H]1OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C48H82N2O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-45(51)56-44-42-54-43(41-55-47(53)40-50-38-36-49(3)37-39-50)48(44)57-46(52)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43-44,48H,4-11,16-17,22-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t43?,44-,48-/m0/s1
InChIKeyDJIGTMANKUPLMF-GTOUNCJNSA-N
MW799.19 g/mol
LogP10.63
Rot. Bonds34

About [(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

[(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 166042598) has the molecular formula C48H82N2O7 and a molecular weight of 799.19 g/mol. Its IUPAC name is [(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID166042598
Molecular FormulaC48H82N2O7
Molecular Weight799.19 g/mol
Exact Mass798.61
IUPAC Name[(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1COC(COC(=O)CN2CCN(C)CC2)[C@@H]1OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C48H82N2O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-45(51)56-44-42-54-43(41-55-47(53)40-50-38-36-49(3)37-39-50)48(44)57-46(52)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43-44,48H,4-11,16-17,22-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t43?,44-,48-/m0/s1
InChIKeyDJIGTMANKUPLMF-GTOUNCJNSA-N
XLogP10.63
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.19
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166042503
[(3S,4S,5R)-5-[2-(dimethylamino)ethoxycarbonyloxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166042489
[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate
CID 10076460
[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 168869324
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
[(2R)-2-[(3R,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]oxolan-2-yl]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl] 1-methylpyrrolidine-3-carboxylate
CID 166042516
(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 142332141
[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 129219674
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
[(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate
CID 166042480
[(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride
CID 54674706

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 166042598) is [(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1COC(COC(=O)CN2CCN(C)CC2)[C@@H]1OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is DJIGTMANKUPLMF-GTOUNCJNSA-N. The full InChI is InChI=1S/C48H82N2O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-45(51)56-44-42-54-43(41-55-47(53)40-50-38-36-49(3)37-39-50)48(44)57-46(52)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43-44,48H,4-11,16-17,22-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t43?,44-,48-/m0/s1.
What are the key properties of [(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 799.19 g/mol, XLogP of 10.63, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 166042598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).