[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate

C38H78NO9P — CID 122589478

IUPAC[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC.C[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C33H64O5.C5H14NO4P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-17-14-12-10-8-6-4-2;1-6(2,3)4-5-10-11(7,8)9/h31,34H,3-30H2,1-2H3;4-5H2,1-3H3,(H-,7,8,9)/t31-;/m0./s1
InChIKeyDCOOFCPDEQECME-YNMZEGNTSA-N
MW724.01 g/mol
LogP8.79
Rot. Bonds34

About [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate

[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate (PubChem CID 122589478) has the molecular formula C38H78NO9P and a molecular weight of 724.01 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
PubChem CID122589478
Molecular FormulaC38H78NO9P
Molecular Weight724.01 g/mol
Exact Mass723.54
IUPAC Name[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC.C[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C33H64O5.C5H14NO4P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-17-14-12-10-8-6-4-2;1-6(2,3)4-5-10-11(7,8)9/h31,34H,3-30H2,1-2H3;4-5H2,1-3H3,(H-,7,8,9)/t31-;/m0./s1
InChIKeyDCOOFCPDEQECME-YNMZEGNTSA-N
XLogP8.79
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.01
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 122589479
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 89157470
tris(2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium);phosphate
CID 157454298
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18684045
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104
(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757769
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The IUPAC name of [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate (CID 122589478) is [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate.
What is the SMILES notation for [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The canonical SMILES for [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC.C[N+](C)(C)CCOP(=O)([O-])O.
What is the InChIKey of [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The InChIKey is DCOOFCPDEQECME-YNMZEGNTSA-N. The full InChI is InChI=1S/C33H64O5.C5H14NO4P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-17-14-12-10-8-6-4-2;1-6(2,3)4-5-10-11(7,8)9/h31,34H,3-30H2,1-2H3;4-5H2,1-3H3,(H-,7,8,9)/t31-;/m0./s1.
What are the key properties of [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate has a molecular weight of 724.01 g/mol, XLogP of 8.79, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate is sourced from PubChem (CID 122589478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).