[3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate

C74H144NO31P — CID 10486733

IUPAC[3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C74H144NO31P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-72(88)103-58-70(106-74(90)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)59-105-107(91,92)104-37-36-75-71(87)32-31-35-73(89)102-57-69(86)56-101-55-68(85)54-100-53-67(84)52-99-51-66(83)50-98-49-65(82)48-97-47-64(81)46-96-45-63(80)44-95-43-62(79)42-94-41-61(78)40-93-39-60(77)38-76/h60-70,76-86H,3-59H2,1-2H3,(H,75,87)(H,91,92)
InChIKeyAPALBEXABZXMFS-UHFFFAOYSA-N
MW1574.92 g/mol
LogP4.90
Rot. Bonds83

About [3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate

[3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate (PubChem CID 10486733) has the molecular formula C74H144NO31P and a molecular weight of 1574.92 g/mol. Its IUPAC name is [3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate.

Molecular Properties

Compound Name[3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate
PubChem CID10486733
Molecular FormulaC74H144NO31P
Molecular Weight1574.92 g/mol
Exact Mass1573.95
IUPAC Name[3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C74H144NO31P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-72(88)103-58-70(106-74(90)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)59-105-107(91,92)104-37-36-75-71(87)32-31-35-73(89)102-57-69(86)56-101-55-68(85)54-100-53-67(84)52-99-51-66(83)50-98-49-65(82)48-97-47-64(81)46-96-45-63(80)44-95-43-62(79)42-94-41-61(78)40-93-39-60(77)38-76/h60-70,76-86H,3-59H2,1-2H3,(H,75,87)(H,91,92)
InChIKeyAPALBEXABZXMFS-UHFFFAOYSA-N
XLogP4.90
TPSA469.36 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds83
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001574.92
LogP ≤ 54.90
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

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'}

Analyze [3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate with MolForge

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Related Compounds

[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 14299940
[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165275301
[2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate
CID 165319622
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 165290668
[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165227474
[2-hydroxy-3-[hydroxy-[2-(nonadecanoylamino)ethoxy]phosphoryl]oxypropyl] henicosanoate
CID 165320749
[3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165254954
[2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] tridecanoate
CID 165331925
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165274703
[3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octanoate
CID 165335080
[2-hydroxy-3-[hydroxy-[2-(nonanoylamino)ethoxy]phosphoryl]oxypropyl] tricosanoate
CID 165320693

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate?
The IUPAC name of [3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate (CID 10486733) is [3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate.
What is the SMILES notation for [3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate?
The canonical SMILES for [3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate?
The InChIKey is APALBEXABZXMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H144NO31P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-72(88)103-58-70(106-74(90)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)59-105-107(91,92)104-37-36-75-71(87)32-31-35-73(89)102-57-69(86)56-101-55-68(85)54-100-53-67(84)52-99-51-66(83)50-98-49-65(82)48-97-47-64(81)46-96-45-63(80)44-95-43-62(79)42-94-41-61(78)40-93-39-60(77)38-76/h60-70,76-86H,3-59H2,1-2H3,(H,75,87)(H,91,92).
What are the key properties of [3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate?
[3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate has a molecular weight of 1574.92 g/mol, XLogP of 4.90, 83 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[5-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-5-oxopentanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate is sourced from PubChem (CID 10486733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).