[13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate

C29H58NO8P — CID 175233950

IUPAC[13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate
SMILESCCCCCCCCCCCC(=O)C(CN)(OP(=O)(O)OCC(O)CO)C(=O)CCCCCCCCCCC
InChIInChI=1S/C29H58NO8P/c1-3-5-7-9-11-13-15-17-19-21-27(33)29(25-30,38-39(35,36)37-24-26(32)23-31)28(34)22-20-18-16-14-12-10-8-6-4-2/h26,31-32H,3-25,30H2,1-2H3,(H,35,36)
InChIKeyOTHBUBDSYBOXSS-UHFFFAOYSA-N
MW579.76 g/mol
LogP6.15
Rot. Bonds29

About [13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate

[13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate (PubChem CID 175233950) has the molecular formula C29H58NO8P and a molecular weight of 579.76 g/mol. Its IUPAC name is [13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate.

Molecular Properties

Compound Name[13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate
PubChem CID175233950
Molecular FormulaC29H58NO8P
Molecular Weight579.76 g/mol
Exact Mass579.39
IUPAC Name[13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate
SMILESCCCCCCCCCCCC(=O)C(CN)(OP(=O)(O)OCC(O)CO)C(=O)CCCCCCCCCCC
InChIInChI=1S/C29H58NO8P/c1-3-5-7-9-11-13-15-17-19-21-27(33)29(25-30,38-39(35,36)37-24-26(32)23-31)28(34)22-20-18-16-14-12-10-8-6-4-2/h26,31-32H,3-25,30H2,1-2H3,(H,35,36)
InChIKeyOTHBUBDSYBOXSS-UHFFFAOYSA-N
XLogP6.15
TPSA156.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-pentadecanoylheptadecyl]-trimethylazanium
CID 175843590
[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium
CID 175852884
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 42607482
[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 163196948
3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate
CID 130351819
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 15706014
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
CID 20843305
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 90659369
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tricosanoate
CID 134778211
[(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate
CID 134756947
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
CID 52927128
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] tetracosanoate
CID 134762179

Frequently Asked Questions

What is the IUPAC name of [13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate?
The IUPAC name of [13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate (CID 175233950) is [13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate.
What is the SMILES notation for [13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate?
The canonical SMILES for [13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate is CCCCCCCCCCCC(=O)C(CN)(OP(=O)(O)OCC(O)CO)C(=O)CCCCCCCCCCC.
What is the InChIKey of [13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate?
The InChIKey is OTHBUBDSYBOXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58NO8P/c1-3-5-7-9-11-13-15-17-19-21-27(33)29(25-30,38-39(35,36)37-24-26(32)23-31)28(34)22-20-18-16-14-12-10-8-6-4-2/h26,31-32H,3-25,30H2,1-2H3,(H,35,36).
What are the key properties of [13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate?
[13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate has a molecular weight of 579.76 g/mol, XLogP of 6.15, 29 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate is sourced from PubChem (CID 175233950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).