[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate

C64H117NO8 — CID 164733217

IUPAC[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC1[C@@H](COC(=O)CCN(C)C)O[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C64H117NO8/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-56-69-62-58(57-70-59(66)54-55-65(4)5)71-64(73-61(68)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)63(62)72-60(67)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h27-32,58,62-64H,6-26,33-57H2,1-5H3/b30-27-,31-28-,32-29-/t58-,62?,63+,64+/m1/s1
InChIKeyHNYLJYHFFWZVPU-BZPZVFFBSA-N
MW1028.64 g/mol
LogP18.16
Rot. Bonds54

About [(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate

[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate (PubChem CID 164733217) has the molecular formula C64H117NO8 and a molecular weight of 1028.64 g/mol. Its IUPAC name is [(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
PubChem CID164733217
Molecular FormulaC64H117NO8
Molecular Weight1028.64 g/mol
Exact Mass1027.88
IUPAC Name[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC1[C@@H](COC(=O)CCN(C)C)O[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C64H117NO8/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-56-69-62-58(57-70-59(66)54-55-65(4)5)71-64(73-61(68)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)63(62)72-60(67)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h27-32,58,62-64H,6-26,33-57H2,1-5H3/b30-27-,31-28-,32-29-/t58-,62?,63+,64+/m1/s1
InChIKeyHNYLJYHFFWZVPU-BZPZVFFBSA-N
XLogP18.16
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds54
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.64
LogP ≤ 518.16
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'}

Analyze [(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate 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,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate
CID 167691574
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(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
[(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate
CID 153365546
[(2R,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate
CID 165379680
[(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 165379660
[(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
[3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 69096659
[(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol)
CID 167690388
[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 165379544
3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate
CID 165379530

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(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) is [(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCCOC1[C@@H](COC(=O)CCN(C)C)O[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate?
The InChIKey is HNYLJYHFFWZVPU-BZPZVFFBSA-N. The full InChI is InChI=1S/C64H117NO8/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-56-69-62-58(57-70-59(66)54-55-65(4)5)71-64(73-61(68)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)63(62)72-60(67)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h27-32,58,62-64H,6-26,33-57H2,1-5H3/b30-27-,31-28-,32-29-/t58-,62?,63+,64+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate?
[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate has a molecular weight of 1028.64 g/mol, XLogP of 18.16, 54 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 164733217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).