3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate

C57H108N2O11 — CID 165379701

IUPAC3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCOC1[C@@H](COC(=O)CN(C)C)O[C@@H](OC(=O)CN(C)C)[C@H]1OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C57H108N2O11/c1-9-13-25-33-48(34-26-14-10-2)39-43-64-51(60)37-29-21-17-19-23-31-41-66-55-50(47-68-53(62)45-58(5)6)69-57(70-54(63)46-59(7)8)56(55)67-42-32-24-20-18-22-30-38-52(61)65-44-40-49(35-27-15-11-3)36-28-16-12-4/h48-50,55-57H,9-47H2,1-8H3/t50-,55?,56+,57+/m1/s1
InChIKeyQBXPIHWGUDETAD-TXIMSRFYSA-N
MW997.49 g/mol
LogP12.57
Rot. Bonds49

About 3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate

3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate (PubChem CID 165379701) has the molecular formula C57H108N2O11 and a molecular weight of 997.49 g/mol. Its IUPAC name is 3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate.

Molecular Properties

Compound Name3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate
PubChem CID165379701
Molecular FormulaC57H108N2O11
Molecular Weight997.49 g/mol
Exact Mass996.80
IUPAC Name3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCOC1[C@@H](COC(=O)CN(C)C)O[C@@H](OC(=O)CN(C)C)[C@H]1OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C57H108N2O11/c1-9-13-25-33-48(34-26-14-10-2)39-43-64-51(60)37-29-21-17-19-23-31-41-66-55-50(47-68-53(62)45-58(5)6)69-57(70-54(63)46-59(7)8)56(55)67-42-32-24-20-18-22-30-38-52(61)65-44-40-49(35-27-15-11-3)36-28-16-12-4/h48-50,55-57H,9-47H2,1-8H3/t50-,55?,56+,57+/m1/s1
InChIKeyQBXPIHWGUDETAD-TXIMSRFYSA-N
XLogP12.57
TPSA139.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds49
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.49
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate with MolForge

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Related Compounds

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,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate
CID 153365546
[(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,3S,4S,5R)-5-hydroxy-3,4-di(tetradecoxy)oxolan-2-yl]methyl 2-(dimethylamino)acetate
CID 153365427
[(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,4S,5R)-3,4,5-tris[(9Z,12Z)-octadeca-9,12-dienoxy]oxolan-2-yl]methyl 2-(dimethylamino)acetate
CID 165379680
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(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
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
[(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate
CID 153365530

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate?
The IUPAC name of 3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate (CID 165379701) is 3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate.
What is the SMILES notation for 3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate?
The canonical SMILES for 3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCOC1[C@@H](COC(=O)CN(C)C)O[C@@H](OC(=O)CN(C)C)[C@H]1OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC.
What is the InChIKey of 3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate?
The InChIKey is QBXPIHWGUDETAD-TXIMSRFYSA-N. The full InChI is InChI=1S/C57H108N2O11/c1-9-13-25-33-48(34-26-14-10-2)39-43-64-51(60)37-29-21-17-19-23-31-41-66-55-50(47-68-53(62)45-58(5)6)69-57(70-54(63)46-59(7)8)56(55)67-42-32-24-20-18-22-30-38-52(61)65-44-40-49(35-27-15-11-3)36-28-16-12-4/h48-50,55-57H,9-47H2,1-8H3/t50-,55?,56+,57+/m1/s1.
What are the key properties of 3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate?
3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate has a molecular weight of 997.49 g/mol, XLogP of 12.57, 49 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 9-[(2R,4S,5S)-5-[2-(dimethylamino)acetyl]oxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-4-[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate is sourced from PubChem (CID 165379701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).