sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate

C21H42NaO7P — CID 23712882

IUPACsodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC([O-])CO.[Na+]
InChIInChI=1S/C21H42O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)28-29(25,26)27-19-20(23)18-22;/h20,22H,2-19H2,1H3,(H,25,26);/q-1;+1
InChIKeyRXZJEOHOENJBPI-UHFFFAOYSA-N
MW460.52 g/mol
LogP1.63
Rot. Bonds21

About sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate

sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate (PubChem CID 23712882) has the molecular formula C21H42NaO7P and a molecular weight of 460.52 g/mol. Its IUPAC name is sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate.

Molecular Properties

Compound Namesodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate
PubChem CID23712882
Molecular FormulaC21H42NaO7P
Molecular Weight460.52 g/mol
Exact Mass460.26
IUPAC Namesodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC([O-])CO.[Na+]
InChIInChI=1S/C21H42O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)28-29(25,26)27-19-20(23)18-22;/h20,22H,2-19H2,1H3,(H,25,26);/q-1;+1
InChIKeyRXZJEOHOENJBPI-UHFFFAOYSA-N
XLogP1.63
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[hydroxy(octadecanoyloxy)phosphoryl] octadecanoate
CID 50913067
2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid
CID 174800195
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentacosanoate
CID 138184940
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
CID 138123819
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138225186
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138229478
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138231386
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-nonanoyloxypropoxy)phosphoryl]oxypropan-2-yl] henicosanoate
CID 138234615
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138168967
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate
CID 138130296
[1-[(2-heptanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 138299295
[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138276977

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate?
The IUPAC name of sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate (CID 23712882) is sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate.
What is the SMILES notation for sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate?
The canonical SMILES for sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate is CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC([O-])CO.[Na+].
What is the InChIKey of sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate?
The InChIKey is RXZJEOHOENJBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)28-29(25,26)27-19-20(23)18-22;/h20,22H,2-19H2,1H3,(H,25,26);/q-1;+1.
What are the key properties of sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate?
sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate has a molecular weight of 460.52 g/mol, XLogP of 1.63, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate is sourced from PubChem (CID 23712882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).