[(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate

C33H68NO8P — CID 87317080

IUPAC[(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCC(C)CCCCCCCCCCCCC(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](CO)OCCCCC(=O)O
InChIInChI=1S/C33H68NO8P/c1-6-7-8-17-22-30(2)23-18-15-13-11-9-10-12-14-16-19-24-31(32(29-35)40-27-21-20-25-33(36)37)42-43(38,39)41-28-26-34(3,4)5/h30-32,35H,6-29H2,1-5H3,(H-,36,37,38,39)/t30?,31?,32-/m0/s1
InChIKeyUUDWUCZQLXLRIH-PDZHLSQESA-N
MW637.88 g/mol
LogP7.48
Rot. Bonds32

About [(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87317080) has the molecular formula C33H68NO8P and a molecular weight of 637.88 g/mol. Its IUPAC name is [(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID87317080
Molecular FormulaC33H68NO8P
Molecular Weight637.88 g/mol
Exact Mass637.47
IUPAC Name[(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCC(C)CCCCCCCCCCCCC(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](CO)OCCCCC(=O)O
InChIInChI=1S/C33H68NO8P/c1-6-7-8-17-22-30(2)23-18-15-13-11-9-10-12-14-16-19-24-31(32(29-35)40-27-21-20-25-33(36)37)42-43(38,39)41-28-26-34(3,4)5/h30-32,35H,6-29H2,1-5H3,(H-,36,37,38,39)/t30?,31?,32-/m0/s1
InChIKeyUUDWUCZQLXLRIH-PDZHLSQESA-N
XLogP7.48
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.88
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-2-acetyloxy-1-hydroxyhenicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87581874
[(2S)-1-hydroxy-6,10,14,18-tetramethyl-4-oxo-3-pentoxynonadecan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88653645
[(2S,3R)-2-(5,6-dihydroxyhexoxy)-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87316927
[(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88644790
1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
[(2S)-2-hydroperoxy-1-hydroxy-4-oxoicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87379410
[(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88540289
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 89157470
[(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10818929
5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid
CID 87317009

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 87317080) is [(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC(C)CCCCCCCCCCCCC(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](CO)OCCCCC(=O)O.
What is the InChIKey of [(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is UUDWUCZQLXLRIH-PDZHLSQESA-N. The full InChI is InChI=1S/C33H68NO8P/c1-6-7-8-17-22-30(2)23-18-15-13-11-9-10-12-14-16-19-24-31(32(29-35)40-27-21-20-25-33(36)37)42-43(38,39)41-28-26-34(3,4)5/h30-32,35H,6-29H2,1-5H3,(H-,36,37,38,39)/t30?,31?,32-/m0/s1.
What are the key properties of [(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 637.88 g/mol, XLogP of 7.48, 32 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-carboxybutoxy)-1-hydroxy-16-methyldocosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87317080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).