CID 133108923

C22H44NNaO9P — CID 133108923

IUPAC—
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O.[Na]
InChIInChI=1S/C22H44NO9P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27;/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29);
InChIKeyOJIZHHGCRMAUKT-UHFFFAOYSA-N
MW520.56 g/mol
LogP3.54
Rot. Bonds23

About CID 133108923

CID 133108923 (PubChem CID 133108923) has the molecular formula C22H44NNaO9P and a molecular weight of 520.56 g/mol.

Molecular Properties

Compound NameCID 133108923
PubChem CID133108923
Molecular FormulaC22H44NNaO9P
Molecular Weight520.56 g/mol
Exact Mass520.27
IUPAC Name—
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O.[Na]
InChIInChI=1S/C22H44NO9P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27;/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29);
InChIKeyOJIZHHGCRMAUKT-UHFFFAOYSA-N
XLogP3.54
TPSA165.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.54
H-Bond Donors ≤ 54
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

2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138149718
2-amino-3-[hydroxy-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 138221280
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
azane;[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 131675299
[(2R)-2-hydroxy-3-[hydroxy(2-hydroxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 134310018
2-amino-3-[[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138190403
[(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
(2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134770461
2-amino-3-[(2-hexacosanoyloxy-3-tetracosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 133038478
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52925353
(2R)-2-amino-3-[hydroxy-[(2S)-3-icosanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134744605

Frequently Asked Questions

What is the IUPAC name of CID 133108923?
The IUPAC name of CID 133108923 (CID 133108923) is not available.
What is the SMILES notation for CID 133108923?
The canonical SMILES for CID 133108923 is CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O.[Na].
What is the InChIKey of CID 133108923?
The InChIKey is OJIZHHGCRMAUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44NO9P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27;/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29);.
What are the key properties of CID 133108923?
CID 133108923 has a molecular weight of 520.56 g/mol, XLogP of 3.54, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 133108923 is sourced from PubChem (CID 133108923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).