[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate

C39H74NO9P — CID 133053151

IUPAC[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate
SMILESCCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C39H74NO9P/c1-3-5-7-9-11-12-13-14-15-16-18-22-26-30-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)31-27-23-19-21-25-29-36(41)28-24-20-17-10-8-6-4-2/h17,20,24,28,36-37,41H,3-16,18-19,21-23,25-27,29-35,40H2,1-2H3,(H,44,45)
InChIKeyBLRFSIIHFKZEDN-UHFFFAOYSA-N
MW731.99 g/mol
LogP9.80
Rot. Bonds37

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate (PubChem CID 133053151) has the molecular formula C39H74NO9P and a molecular weight of 731.99 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate.

Molecular Properties

Compound Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate
PubChem CID133053151
Molecular FormulaC39H74NO9P
Molecular Weight731.99 g/mol
Exact Mass731.51
IUPAC Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate
SMILESCCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C39H74NO9P/c1-3-5-7-9-11-12-13-14-15-16-18-22-26-30-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)31-27-23-19-21-25-29-36(41)28-24-20-17-10-8-6-4-2/h17,20,24,28,36-37,41H,3-16,18-19,21-23,25-27,29-35,40H2,1-2H3,(H,44,45)
InChIKeyBLRFSIIHFKZEDN-UHFFFAOYSA-N
XLogP9.80
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.99
LogP ≤ 59.80
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (10E,12Z)-9-hydroxyoctadeca-10,12-dienoate
CID 134721416
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 156965658
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 156964025
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate
CID 156987801
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate
CID 156987893
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] hexacosanoate
CID 134720372
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate
CID 156965363
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156964430
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 156965674
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 156965554
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 156964129
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (9Z,11E)-13-hydroxyoctadeca-9,11-dienoate
CID 134750738

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate?
The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate (CID 133053151) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate.
What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate?
The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate is CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate?
The InChIKey is BLRFSIIHFKZEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74NO9P/c1-3-5-7-9-11-12-13-14-15-16-18-22-26-30-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)31-27-23-19-21-25-29-36(41)28-24-20-17-10-8-6-4-2/h17,20,24,28,36-37,41H,3-16,18-19,21-23,25-27,29-35,40H2,1-2H3,(H,44,45).
What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate?
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate has a molecular weight of 731.99 g/mol, XLogP of 9.80, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] 9-hydroxyoctadeca-10,12-dienoate is sourced from PubChem (CID 133053151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).