5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid

C45H81O15P — CID 174184490

IUPAC5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCCC(=O)O)OC(=O)CCCC(C)=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C45H81O15P/c1-4-6-8-10-12-14-16-18-20-22-24-30-42(49)55-34-39(59-44(51)31-25-23-21-19-17-15-13-11-9-7-5-2)36-57-61(53,54)58-37-40(60-45(52)33-26-28-38(3)46)35-56-43(50)32-27-29-41(47)48/h39-40H,4-37H2,1-3H3,(H,47,48)(H,53,54)/t39-,40?/m1/s1
InChIKeyMKWOGBACMRTTPE-IPVUVHESSA-N
MW893.10 g/mol
LogP10.45
Rot. Bonds44

About 5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid

5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid (PubChem CID 174184490) has the molecular formula C45H81O15P and a molecular weight of 893.10 g/mol. Its IUPAC name is 5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid
PubChem CID174184490
Molecular FormulaC45H81O15P
Molecular Weight893.10 g/mol
Exact Mass892.53
IUPAC Name5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCCC(=O)O)OC(=O)CCCC(C)=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C45H81O15P/c1-4-6-8-10-12-14-16-18-20-22-24-30-42(49)55-34-39(59-44(51)31-25-23-21-19-17-15-13-11-9-7-5-2)36-57-61(53,54)58-37-40(60-45(52)33-26-28-38(3)46)35-56-43(50)32-27-29-41(47)48/h39-40H,4-37H2,1-3H3,(H,47,48)(H,53,54)/t39-,40?/m1/s1
InChIKeyMKWOGBACMRTTPE-IPVUVHESSA-N
XLogP10.45
TPSA215.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.10
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(4-oxopentanoyloxy)propoxy]-4-oxobutanoic acid
CID 174184491
5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid
CID 134812504
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid
CID 23529898
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] tricosanoate
CID 138142190
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate
CID 167530367
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 138266550
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 138164766
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] icosanoate
CID 138192487
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138158095
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] nonadecanoate
CID 138197064
[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate
CID 155804232

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid (CID 174184490) is 5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCCC(=O)O)OC(=O)CCCC(C)=O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid?
The InChIKey is MKWOGBACMRTTPE-IPVUVHESSA-N. The full InChI is InChI=1S/C45H81O15P/c1-4-6-8-10-12-14-16-18-20-22-24-30-42(49)55-34-39(59-44(51)31-25-23-21-19-17-15-13-11-9-7-5-2)36-57-61(53,54)58-37-40(60-45(52)33-26-28-38(3)46)35-56-43(50)32-27-29-41(47)48/h39-40H,4-37H2,1-3H3,(H,47,48)(H,53,54)/t39-,40?/m1/s1.
What are the key properties of 5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid?
5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid has a molecular weight of 893.10 g/mol, XLogP of 10.45, 44 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid is sourced from PubChem (CID 174184490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).