[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate

C48H96NO8P — CID 134782801

IUPAC[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49)57-48(51)41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h46H,3-45,49H2,1-2H3,(H,52,53)/t46-/m0/s1
InChIKeyYVTZJKNVXAGVNP-DXQCBLCSSA-N
MW846.27 g/mol
LogP14.79
Rot. Bonds48

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate (PubChem CID 134782801) has the molecular formula C48H96NO8P and a molecular weight of 846.27 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate.

Molecular Properties

Compound Name[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate
PubChem CID134782801
Molecular FormulaC48H96NO8P
Molecular Weight846.27 g/mol
Exact Mass845.69
IUPAC Name[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49)57-48(51)41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h46H,3-45,49H2,1-2H3,(H,52,53)/t46-/m0/s1
InChIKeyYVTZJKNVXAGVNP-DXQCBLCSSA-N
XLogP14.79
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.27
LogP ≤ 514.79
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'}

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Related Compounds

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] hexacosanoate
CID 134762256
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] docosanoate
CID 138165440
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] henicosanoate
CID 138229083
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134757740
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tricosanoate
CID 134784798

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate?
The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate (CID 134782801) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate.
What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate?
The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate?
The InChIKey is YVTZJKNVXAGVNP-DXQCBLCSSA-N. The full InChI is InChI=1S/C48H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49)57-48(51)41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h46H,3-45,49H2,1-2H3,(H,52,53)/t46-/m0/s1.
What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate?
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate has a molecular weight of 846.27 g/mol, XLogP of 14.79, 48 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] tetracosanoate is sourced from PubChem (CID 134782801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).