3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid

C51H100NO10P — CID 165194768

IUPAC3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C51H100NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(54)52-48(51(56)57)46-62-63(58,59)61-45-47(53)44-60-50(55)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h47-48,53H,3-46H2,1-2H3,(H,52,54)(H,56,57)(H,58,59)
InChIKeyCEEXBUFZDPBUGW-UHFFFAOYSA-N
MW918.33 g/mol
LogP14.63
Rot. Bonds51

About 3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid

3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid (PubChem CID 165194768) has the molecular formula C51H100NO10P and a molecular weight of 918.33 g/mol. Its IUPAC name is 3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid.

Molecular Properties

Compound Name3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid
PubChem CID165194768
Molecular FormulaC51H100NO10P
Molecular Weight918.33 g/mol
Exact Mass917.71
IUPAC Name3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C51H100NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(54)52-48(51(56)57)46-62-63(58,59)61-45-47(53)44-60-50(55)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h47-48,53H,3-46H2,1-2H3,(H,52,54)(H,56,57)(H,58,59)
InChIKeyCEEXBUFZDPBUGW-UHFFFAOYSA-N
XLogP14.63
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds51
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.33
LogP ≤ 514.63
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-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165214481
3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(pentacosanoylamino)propanoic acid
CID 165235081
3-[hydroxy-(2-hydroxy-3-undecanoyloxypropoxy)phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid
CID 165273509
2-(hexacosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165181652
3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid
CID 165181882
3-[(3-heptanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(icosanoylamino)propanoic acid
CID 165320691
3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid
CID 165288810
2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165263543
3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(hexacosanoylamino)propanoic acid
CID 165277211
2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165233619
3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxy-2-(undecanoylamino)propanoic acid
CID 165263524
3-[hydroxy-(2-hydroxy-3-tricosanoyloxypropoxy)phosphoryl]oxy-2-(octadecanoylamino)propanoic acid
CID 165252642

Frequently Asked Questions

What is the IUPAC name of 3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid?
The IUPAC name of 3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid (CID 165194768) is 3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid.
What is the SMILES notation for 3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid?
The canonical SMILES for 3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid is CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid?
The InChIKey is CEEXBUFZDPBUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H100NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(54)52-48(51(56)57)46-62-63(58,59)61-45-47(53)44-60-50(55)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h47-48,53H,3-46H2,1-2H3,(H,52,54)(H,56,57)(H,58,59).
What are the key properties of 3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid?
3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid has a molecular weight of 918.33 g/mol, XLogP of 14.63, 51 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid is sourced from PubChem (CID 165194768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).