[(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate

C39H75O10P — CID 46936853

IUPAC[(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC[C@@H]1C[C@H]1CCCCCC
InChIInChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35-,36+,37+/m1/s1
InChIKeyJWIOKCJPLNKYBQ-MDOFDWFASA-N
MW734.99 g/mol
LogP9.75
Rot. Bonds37

About [(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate

[(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate (PubChem CID 46936853) has the molecular formula C39H75O10P and a molecular weight of 734.99 g/mol. Its IUPAC name is [(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate
PubChem CID46936853
Molecular FormulaC39H75O10P
Molecular Weight734.99 g/mol
Exact Mass734.51
IUPAC Name[(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC[C@@H]1C[C@H]1CCCCCC
InChIInChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35-,36+,37+/m1/s1
InChIKeyJWIOKCJPLNKYBQ-MDOFDWFASA-N
XLogP9.75
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.99
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[8-(2-hexylcyclopropyl)octanoyloxy]propan-2-yl] hexadecanoate
CID 146115947
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate
CID 154573405
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] octadecanoate
CID 52927205
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] nonanoate
CID 162679656
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadecanoate
CID 52927161
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
CID 52927128
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] tetracosanoate
CID 134762179
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
CID 52926972
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosanoyloxypropan-2-yl] tetracosanoate
CID 133032396
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexadecanoate
CID 5327040
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] henicosanoate
CID 75960078
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] dodecanoate
CID 138315699

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate?
The IUPAC name of [(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate (CID 46936853) is [(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate.
What is the SMILES notation for [(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate?
The canonical SMILES for [(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC[C@@H]1C[C@H]1CCCCCC.
What is the InChIKey of [(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate?
The InChIKey is JWIOKCJPLNKYBQ-MDOFDWFASA-N. The full InChI is InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35-,36+,37+/m1/s1.
What are the key properties of [(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate?
[(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate has a molecular weight of 734.99 g/mol, XLogP of 9.75, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1R,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate is sourced from PubChem (CID 46936853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).