[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate

C65H123NO9 — CID 165379744

IUPAC[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H123NO9/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-52-60(68)73-63-58(57-71-59(67)55-51-56-66(4)5)72-65(75-62(70)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)64(63)74-61(69)53-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h58,63-65H,6-57H2,1-5H3/t58-,63?,64+,65+/m1/s1
InChIKeyWNKQEZIVMOAJPW-NAPMUAFASA-N
MW1062.70 g/mol
LogP18.75
Rot. Bonds57

About [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate

[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate (PubChem CID 165379744) has the molecular formula C65H123NO9 and a molecular weight of 1062.70 g/mol. Its IUPAC name is [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate.

Molecular Properties

Compound Name[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
PubChem CID165379744
Molecular FormulaC65H123NO9
Molecular Weight1062.70 g/mol
Exact Mass1061.92
IUPAC Name[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H123NO9/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-52-60(68)73-63-58(57-71-59(67)55-51-56-66(4)5)72-65(75-62(70)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)64(63)74-61(69)53-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h58,63-65H,6-57H2,1-5H3/t58-,63?,64+,65+/m1/s1
InChIKeyWNKQEZIVMOAJPW-NAPMUAFASA-N
XLogP18.75
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds57
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.70
LogP ≤ 518.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate with MolForge

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Related Compounds

[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 138735828
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate
CID 167659448
[(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate
CID 165379739
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 164733217
[(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 165379660
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 166042579
[(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate
CID 153365530
[(2R,3S,4S,5R,6R)-4,5-di(heptanoyloxy)-6-(heptanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
CID 162645309

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate?
The IUPAC name of [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate (CID 165379744) is [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate.
What is the SMILES notation for [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate?
The canonical SMILES for [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate?
The InChIKey is WNKQEZIVMOAJPW-NAPMUAFASA-N. The full InChI is InChI=1S/C65H123NO9/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-52-60(68)73-63-58(57-71-59(67)55-51-56-66(4)5)72-65(75-62(70)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)64(63)74-61(69)53-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h58,63-65H,6-57H2,1-5H3/t58-,63?,64+,65+/m1/s1.
What are the key properties of [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate?
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate has a molecular weight of 1062.70 g/mol, XLogP of 18.75, 57 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate is sourced from PubChem (CID 165379744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).