[(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate

C49H93O13P — CID 139919935

IUPAC[(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate
SMILES[2H]C(OC(=O)CCCCCCCCCCCCCCCCC)[C@H](COP(=O)(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)OC(=O)CCCCCCCC/C=C\CCCC/C=C\CCCCC
InChIInChI=1S/C49H93O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-47(54)61-43(42-60-63(57,58)62-45(40-51)49(56)48(55)44(52)39-50)41-59-46(53)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,21-22,43-45,48-52,55-56H,3-10,12,14-20,23-42H2,1-2H3,(H,57,58)/b13-11-,22-21-/t43-,44-,45-,48-,49-/m1/s1/i41D/t41?,43-,44-,45-,48-,49-
InChIKeyWMAGWNSTMVNOME-LVMSKTJJSA-N
MW922.25 g/mol
LogP10.65
Rot. Bonds47

About [(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate

[(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate (PubChem CID 139919935) has the molecular formula C49H93O13P and a molecular weight of 922.25 g/mol. Its IUPAC name is [(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate.

Molecular Properties

Compound Name[(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate
PubChem CID139919935
Molecular FormulaC49H93O13P
Molecular Weight922.25 g/mol
Exact Mass921.64
IUPAC Name[(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate
SMILES[2H]C(OC(=O)CCCCCCCCCCCCCCCCC)[C@H](COP(=O)(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)OC(=O)CCCCCCCC/C=C\CCCC/C=C\CCCCC
InChIInChI=1S/C49H93O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-47(54)61-43(42-60-63(57,58)62-45(40-51)49(56)48(55)44(52)39-50)41-59-46(53)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,21-22,43-45,48-52,55-56H,3-10,12,14-20,23-42H2,1-2H3,(H,57,58)/b13-11-,22-21-/t43-,44-,45-,48-,49-/m1/s1/i41D/t41?,43-,44-,45-,48-,49-
InChIKeyWMAGWNSTMVNOME-LVMSKTJJSA-N
XLogP10.65
TPSA209.51 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds47
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500922.25
LogP ≤ 510.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate with MolForge

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Related Compounds

[(2R)-1-deuterio-2-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxypropyl] (6Z,18Z)-hexacosa-6,18-dienoate
CID 139919915
[(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate
CID 140528196
[(2R)-3-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxy-2-[(Z)-icos-12-enoyl]oxypropyl] icos-12-enoate
CID 87063033
[1-hexadecanoyloxy-3-[hydroxy(2,3,4,5,6-pentahydroxyhexoxy)phosphoryl]oxypropan-2-yl] octadec-9-enoate
CID 123607465
[(2R)-2-[(Z)-hexacos-16-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexacos-16-enoate
CID 87063195
[(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate
CID 87063166
[(2R)-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-2-tetracos-10-enoyloxypropyl] tetracos-10-enoate
CID 91371547
[(2R)-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxy-2-[(Z)-tetracos-10-enoyl]oxypropyl] tetracos-10-enoate
CID 87063183
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol
CID 174250478
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate
CID 54327925
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138165847
[1-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138143106

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate?
The IUPAC name of [(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate (CID 139919935) is [(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate.
What is the SMILES notation for [(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate?
The canonical SMILES for [(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate is [2H]C(OC(=O)CCCCCCCCCCCCCCCCC)[C@H](COP(=O)(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)OC(=O)CCCCCCCC/C=C\CCCC/C=C\CCCCC.
What is the InChIKey of [(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate?
The InChIKey is WMAGWNSTMVNOME-LVMSKTJJSA-N. The full InChI is InChI=1S/C49H93O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-47(54)61-43(42-60-63(57,58)62-45(40-51)49(56)48(55)44(52)39-50)41-59-46(53)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,21-22,43-45,48-52,55-56H,3-10,12,14-20,23-42H2,1-2H3,(H,57,58)/b13-11-,22-21-/t43-,44-,45-,48-,49-/m1/s1/i41D/t41?,43-,44-,45-,48-,49-.
What are the key properties of [(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate?
[(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate has a molecular weight of 922.25 g/mol, XLogP of 10.65, 47 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-deuterio-3-[hydroxy-[(2R,3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]oxyphosphoryl]oxy-1-octadecanoyloxypropan-2-yl] (10Z,16Z)-docosa-10,16-dienoate is sourced from PubChem (CID 139919935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).