[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate

C40H75NO7 — CID 166042579

IUPAC[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCC)CO[C@@H]1COC(=O)CCCCN(C)C
InChIInChI=1S/C40H75NO7/c1-5-7-9-11-13-15-17-19-21-23-25-30-38(43)47-36-34-45-35(33-46-37(42)29-27-28-32-41(3)4)40(36)48-39(44)31-26-24-22-20-18-16-14-12-10-8-6-2/h35-36,40H,5-34H2,1-4H3/t35-,36+,40+/m1/s1
InChIKeyJZBUUQCWMKRZER-VKAYOOCGSA-N
MW682.04 g/mol
LogP9.89
Rot. Bonds33

About [(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate

[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate (PubChem CID 166042579) has the molecular formula C40H75NO7 and a molecular weight of 682.04 g/mol. Its IUPAC name is [(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
PubChem CID166042579
Molecular FormulaC40H75NO7
Molecular Weight682.04 g/mol
Exact Mass681.55
IUPAC Name[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCC)CO[C@@H]1COC(=O)CCCCN(C)C
InChIInChI=1S/C40H75NO7/c1-5-7-9-11-13-15-17-19-21-23-25-30-38(43)47-36-34-45-35(33-46-37(42)29-27-28-32-41(3)4)40(36)48-39(44)31-26-24-22-20-18-16-14-12-10-8-6-2/h35-36,40H,5-34H2,1-4H3/t35-,36+,40+/m1/s1
InChIKeyJZBUUQCWMKRZER-VKAYOOCGSA-N
XLogP9.89
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.04
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate 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

[(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate
CID 166042513
[(3S,4S,5R)-5-[2-(dimethylamino)ethoxycarbonyloxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166042489
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 129219674
[(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 165379660
[(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate
CID 129236024
[(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 126514907
[(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166042598
[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 138735828
[(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166042503
[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 11320591
[(2R,3S,4S)-3,4-bis[8-(2-octylcyclopropyl)octanoyloxy]oxolan-2-yl]methyl 1-cyclopropylpiperidine-4-carboxylate
CID 166042568

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate?
The IUPAC name of [(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate (CID 166042579) is [(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate.
What is the SMILES notation for [(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate?
The canonical SMILES for [(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCC)CO[C@@H]1COC(=O)CCCCN(C)C.
What is the InChIKey of [(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate?
The InChIKey is JZBUUQCWMKRZER-VKAYOOCGSA-N. The full InChI is InChI=1S/C40H75NO7/c1-5-7-9-11-13-15-17-19-21-23-25-30-38(43)47-36-34-45-35(33-46-37(42)29-27-28-32-41(3)4)40(36)48-39(44)31-26-24-22-20-18-16-14-12-10-8-6-2/h35-36,40H,5-34H2,1-4H3/t35-,36+,40+/m1/s1.
What are the key properties of [(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate?
[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate has a molecular weight of 682.04 g/mol, XLogP of 9.89, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate is sourced from PubChem (CID 166042579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).