disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate

C38H73Na2O10P — CID 18544761

IUPACdisodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(C(O)CO)P(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C38H75O10P.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(41)46-32-34(33-47-38(35(40)31-39)49(43,44)45)48-37(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h34-35,38-40H,3-33H2,1-2H3,(H2,43,44,45);;/q;2*+1/p-2
InChIKeySGMIUGBRFZAMMZ-UHFFFAOYSA-L
MW766.95 g/mol
LogP2.02
Rot. Bonds37

About disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate

disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 18544761) has the molecular formula C38H73Na2O10P and a molecular weight of 766.95 g/mol. Its IUPAC name is disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Namedisodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID18544761
Molecular FormulaC38H73Na2O10P
Molecular Weight766.95 g/mol
Exact Mass766.47
IUPAC Namedisodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(C(O)CO)P(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C38H75O10P.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(41)46-32-34(33-47-38(35(40)31-39)49(43,44)45)48-37(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h34-35,38-40H,3-33H2,1-2H3,(H2,43,44,45);;/q;2*+1/p-2
InChIKeySGMIUGBRFZAMMZ-UHFFFAOYSA-L
XLogP2.02
TPSA165.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.95
LogP ≤ 52.02
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'}

Analyze disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87060264
[1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87522475
[1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87523152
[1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87857447
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
sodium 2,3-dihydroxypropyl 2,3-di(tetradecanoyloxy)propyl phosphate
CID 23683491
sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate
CID 75228758
(2-henicosanoyloxy-3-heptadecanoyloxypropyl) nonacosanoate
CID 165212154
[(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] nonadecanoate
CID 131812265
2,3-di(pentadecanoyloxy)propyl heptatriacontanoate
CID 165304685
[(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate
CID 131771005

Frequently Asked Questions

What is the IUPAC name of disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate (CID 18544761) is disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(C(O)CO)P(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is SGMIUGBRFZAMMZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H75O10P.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(41)46-32-34(33-47-38(35(40)31-39)49(43,44)45)48-37(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h34-35,38-40H,3-33H2,1-2H3,(H2,43,44,45);;/q;2*+1/p-2.
What are the key properties of disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate?
disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 766.95 g/mol, XLogP of 2.02, 37 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 18544761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).