[(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate

C43H82NO9P — CID 102321070

IUPAC[(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN=C=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H82NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44-40-45)53-43(47)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h41H,3-39H2,1-2H3,(H,48,49)/t41-/m0/s1
InChIKeyDKKUFDQMWZCGLR-RWYGWLOXSA-N
MW788.10 g/mol
LogP12.82
Rot. Bonds43

About [(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate

[(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate (PubChem CID 102321070) has the molecular formula C43H82NO9P and a molecular weight of 788.10 g/mol. Its IUPAC name is [(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate.

Molecular Properties

Compound Name[(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate
PubChem CID102321070
Molecular FormulaC43H82NO9P
Molecular Weight788.10 g/mol
Exact Mass787.57
IUPAC Name[(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN=C=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H82NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44-40-45)53-43(47)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h41H,3-39H2,1-2H3,(H,48,49)/t41-/m0/s1
InChIKeyDKKUFDQMWZCGLR-RWYGWLOXSA-N
XLogP12.82
TPSA137.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.10
LogP ≤ 512.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate with MolForge

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Related Compounds

azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[(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
[(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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate?
The IUPAC name of [(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate (CID 102321070) is [(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate.
What is the SMILES notation for [(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate?
The canonical SMILES for [(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN=C=O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate?
The InChIKey is DKKUFDQMWZCGLR-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H82NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44-40-45)53-43(47)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h41H,3-39H2,1-2H3,(H,48,49)/t41-/m0/s1.
What are the key properties of [(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate?
[(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate has a molecular weight of 788.10 g/mol, XLogP of 12.82, 43 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate is sourced from PubChem (CID 102321070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).