[(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

C66H113NO6 — CID 165379605

IUPAC[(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
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCOC1[C@@H](COC(=O)CCN(C)C)O[C@@H](OCCCCCCCCC/C=C\C/C=C\C/C=C\CC)[C@H]1OCCCCCCCC/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C66H113NO6/c1-6-9-12-15-18-21-24-27-30-33-36-38-41-44-47-50-53-58-69-64-62(61-72-63(68)56-57-67(4)5)73-66(71-60-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)65(64)70-59-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-3/h9-14,18-23,27-32,62,64-66H,6-8,15-17,24-26,33-61H2,1-5H3/b12-9-,13-10-,14-11-,21-18-,22-19-,23-20-,30-27-,31-28-,32-29-/t62-,64?,65+,66-/m1/s1
InChIKeyQUANYPOJRJHONP-MEZXZNCPSA-N
MW1016.63 g/mol
LogP18.54
Rot. Bonds52

About [(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

[(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 (PubChem CID 165379605) has the molecular formula C66H113NO6 and a molecular weight of 1016.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID165379605
Molecular FormulaC66H113NO6
Molecular Weight1016.63 g/mol
Exact Mass1015.86
IUPAC Name[(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
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCOC1[C@@H](COC(=O)CCN(C)C)O[C@@H](OCCCCCCCCC/C=C\C/C=C\C/C=C\CC)[C@H]1OCCCCCCCC/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C66H113NO6/c1-6-9-12-15-18-21-24-27-30-33-36-38-41-44-47-50-53-58-69-64-62(61-72-63(68)56-57-67(4)5)73-66(71-60-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)65(64)70-59-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-3/h9-14,18-23,27-32,62,64-66H,6-8,15-17,24-26,33-61H2,1-5H3/b12-9-,13-10-,14-11-,21-18-,22-19-,23-20-,30-27-,31-28-,32-29-/t62-,64?,65+,66-/m1/s1
InChIKeyQUANYPOJRJHONP-MEZXZNCPSA-N
XLogP18.54
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds52
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.63
LogP ≤ 518.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate
CID 165379680
[(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,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 67800551
[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 138735828
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate
CID 164814215
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
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate
CID 67800482
2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 143847746
[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
[(2S,5S)-5-[3-(dimethylamino)propanoyloxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate;bis((9Z,12Z)-octadeca-9,12-dien-1-ol)
CID 167690388
2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate
CID 54467416

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC/C=C\C/C=C\C/C=C\CCCCCCCCCOC1[C@@H](COC(=O)CCN(C)C)O[C@@H](OCCCCCCCCC/C=C\C/C=C\C/C=C\CC)[C@H]1OCCCCCCCC/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of [(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?
The InChIKey is QUANYPOJRJHONP-MEZXZNCPSA-N. The full InChI is InChI=1S/C66H113NO6/c1-6-9-12-15-18-21-24-27-30-33-36-38-41-44-47-50-53-58-69-64-62(61-72-63(68)56-57-67(4)5)73-66(71-60-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)65(64)70-59-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-3/h9-14,18-23,27-32,62,64-66H,6-8,15-17,24-26,33-61H2,1-5H3/b12-9-,13-10-,14-11-,21-18-,22-19-,23-20-,30-27-,31-28-,32-29-/t62-,64?,65+,66-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1016.63 g/mol, XLogP of 18.54, 52 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 165379605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).