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

C77H147NO12 — CID 165379530

IUPAC3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCOC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)[C@H]1OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C77H147NO12/c1-9-15-33-46-67(47-34-16-10-2)56-63-83-71(79)52-39-27-21-24-30-42-60-86-75-70(66-89-74(82)55-45-59-78(7)8)90-77(88-62-44-32-26-23-29-41-54-73(81)85-65-58-69(50-37-19-13-5)51-38-20-14-6)76(75)87-61-43-31-25-22-28-40-53-72(80)84-64-57-68(48-35-17-11-3)49-36-18-12-4/h67-70,75-77H,9-66H2,1-8H3/t70-,75?,76+,77-/m1/s1
InChIKeyIFYCVUPHQYQQOG-CIWSMLLFSA-N
MW1279.02 g/mol
LogP20.71
Rot. Bonds69

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

3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate (PubChem CID 165379530) has the molecular formula C77H147NO12 and a molecular weight of 1279.02 g/mol. Its IUPAC name is 3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate.

Molecular Properties

Compound Name3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate
PubChem CID165379530
Molecular FormulaC77H147NO12
Molecular Weight1279.02 g/mol
Exact Mass1278.09
IUPAC Name3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCOC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)[C@H]1OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C77H147NO12/c1-9-15-33-46-67(47-34-16-10-2)56-63-83-71(79)52-39-27-21-24-30-42-60-86-75-70(66-89-74(82)55-45-59-78(7)8)90-77(88-62-44-32-26-23-29-41-54-73(81)85-65-58-69(50-37-19-13-5)51-38-20-14-6)76(75)87-61-43-31-25-22-28-40-53-72(80)84-64-57-68(48-35-17-11-3)49-36-18-12-4/h67-70,75-77H,9-66H2,1-8H3/t70-,75?,76+,77-/m1/s1
InChIKeyIFYCVUPHQYQQOG-CIWSMLLFSA-N
XLogP20.71
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds69
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.02
LogP ≤ 520.71
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,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate 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

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
[(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,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 4-(dimethylamino)butanoate;[(2R,4S,5R)-3,4,5-tris[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 4-(dimethylamino)butanoate
CID 167691574
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
[(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
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate?
The IUPAC name of 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) is 3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate.
What is the SMILES notation for 3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate?
The canonical SMILES for 3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCOC1[C@@H](COC(=O)CCCN(C)C)O[C@@H](OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)[C@H]1OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC.
What is the InChIKey of 3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate?
The InChIKey is IFYCVUPHQYQQOG-CIWSMLLFSA-N. The full InChI is InChI=1S/C77H147NO12/c1-9-15-33-46-67(47-34-16-10-2)56-63-83-71(79)52-39-27-21-24-30-42-60-86-75-70(66-89-74(82)55-45-59-78(7)8)90-77(88-62-44-32-26-23-29-41-54-73(81)85-65-58-69(50-37-19-13-5)51-38-20-14-6)76(75)87-61-43-31-25-22-28-40-53-72(80)84-64-57-68(48-35-17-11-3)49-36-18-12-4/h67-70,75-77H,9-66H2,1-8H3/t70-,75?,76+,77-/m1/s1.
What are the key properties of 3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate?
3-pentyloctyl 9-[(2R,4S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate has a molecular weight of 1279.02 g/mol, XLogP of 20.71, 69 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,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]oxolan-3-yl]oxynonanoate is sourced from PubChem (CID 165379530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).