[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate

C45H89O8P — CID 134768254

IUPAC[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C45H89O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H2,48,49,50)/t43-/m1/s1
InChIKeySVONGVRLESXNJJ-VZUYHUTRSA-N
MW789.17 g/mol
LogP14.41
Rot. Bonds44

About [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate

[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate (PubChem CID 134768254) has the molecular formula C45H89O8P and a molecular weight of 789.17 g/mol. Its IUPAC name is [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate.

Molecular Properties

Compound Name[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate
PubChem CID134768254
Molecular FormulaC45H89O8P
Molecular Weight789.17 g/mol
Exact Mass788.63
IUPAC Name[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C45H89O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H2,48,49,50)/t43-/m1/s1
InChIKeySVONGVRLESXNJJ-VZUYHUTRSA-N
XLogP14.41
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.17
LogP ≤ 514.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123
[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate
CID 134770592
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate?
The IUPAC name of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate (CID 134768254) is [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate.
What is the SMILES notation for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate?
The canonical SMILES for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate?
The InChIKey is SVONGVRLESXNJJ-VZUYHUTRSA-N. The full InChI is InChI=1S/C45H89O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H2,48,49,50)/t43-/m1/s1.
What are the key properties of [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate?
[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate has a molecular weight of 789.17 g/mol, XLogP of 14.41, 44 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate is sourced from PubChem (CID 134768254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).