2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C40H78NO12P — CID 138246624

IUPAC2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCC(O)C(O)CCCCCC
InChIInChI=1S/C40H78NO12P/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-38(44)50-31-34(32-51-54(48,49)52-33-35(41)40(46)47)53-39(45)30-26-22-19-16-17-20-24-28-37(43)36(42)27-23-8-6-4-2/h34-37,42-43H,3-33,41H2,1-2H3,(H,46,47)(H,48,49)
InChIKeyQQGHZHAUTVDJLG-UHFFFAOYSA-N
MW796.03 g/mol
LogP8.67
Rot. Bonds40

About 2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138246624) has the molecular formula C40H78NO12P and a molecular weight of 796.03 g/mol. Its IUPAC name is 2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID138246624
Molecular FormulaC40H78NO12P
Molecular Weight796.03 g/mol
Exact Mass795.53
IUPAC Name2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCC(O)C(O)CCCCCC
InChIInChI=1S/C40H78NO12P/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-38(44)50-31-34(32-51-54(48,49)52-33-35(41)40(46)47)53-39(45)30-26-22-19-16-17-20-24-28-37(43)36(42)27-23-8-6-4-2/h34-37,42-43H,3-33,41H2,1-2H3,(H,46,47)(H,48,49)
InChIKeyQQGHZHAUTVDJLG-UHFFFAOYSA-N
XLogP8.67
TPSA212.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.03
LogP ≤ 58.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134755202
(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
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52925634
(2S)-2-amino-3-[[(2R)-2,3-di(heptanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 172994708
2-amino-3-[(3-decanoyloxy-2-docosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 133036477
2-amino-3-[(3-dodecanoyloxy-2-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 75958101
2-amino-3-[(2-decanoyloxy-3-nonanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 138147501
2-amino-3-[hydroxy-(2-icosanoyloxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 75958187
(2R)-2-amino-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 92863351

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138246624) is 2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCC(O)C(O)CCCCCC.
What is the InChIKey of 2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is QQGHZHAUTVDJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78NO12P/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-38(44)50-31-34(32-51-54(48,49)52-33-35(41)40(46)47)53-39(45)30-26-22-19-16-17-20-24-28-37(43)36(42)27-23-8-6-4-2/h34-37,42-43H,3-33,41H2,1-2H3,(H,46,47)(H,48,49).
What are the key properties of 2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 796.03 g/mol, XLogP of 8.67, 40 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-(11,12-dihydroxyoctadecanoyloxy)-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138246624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).