sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate

C40H78NaO10P — CID 75228758

IUPACsodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C40H79O10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37-38,41-42H,3-36H2,1-2H3,(H,45,46);/q;+1/p-1
InChIKeyKPXRLCBGVWDJKW-UHFFFAOYSA-M
MW773.02 g/mol
LogP7.04
Rot. Bonds40

About sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate

sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate (PubChem CID 75228758) has the molecular formula C40H78NaO10P and a molecular weight of 773.02 g/mol. Its IUPAC name is sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate.

Molecular Properties

Compound Namesodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate
PubChem CID75228758
Molecular FormulaC40H78NaO10P
Molecular Weight773.02 g/mol
Exact Mass772.52
IUPAC Namesodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C40H79O10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37-38,41-42H,3-36H2,1-2H3,(H,45,46);/q;+1/p-1
InChIKeyKPXRLCBGVWDJKW-UHFFFAOYSA-M
XLogP7.04
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.02
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate
CID 23683491
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] phosphate
CID 71296222
disodium;[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 171920887
sodium 2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 162343472
2,3-dihydroxypropyl 2,3-di(octadecanoyloxy)propyl phosphate;tetrabutylazanium
CID 71528140
disodium;2,3-diacetyloxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;2,3-dihydroxypropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate;methane
CID 161188010
2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 171156742
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 71296223
sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 171042360
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
2,3-dihydroxypropyl [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
CID 140699960
[1-decanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate
CID 133030837

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate?
The IUPAC name of sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate (CID 75228758) is sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate.
What is the SMILES notation for sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate?
The canonical SMILES for sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate is CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate?
The InChIKey is KPXRLCBGVWDJKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H79O10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37-38,41-42H,3-36H2,1-2H3,(H,45,46);/q;+1/p-1.
What are the key properties of sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate?
sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate has a molecular weight of 773.02 g/mol, XLogP of 7.04, 40 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate is sourced from PubChem (CID 75228758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).