[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate

C44H84NO8P — CID 138140748

IUPAC[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C44H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h8,10,14,16,42H,3-7,9,11-13,15,17-41,45H2,1-2H3,(H,48,49)/b10-8-,16-14-
InChIKeyCZLFIANOQDNNMH-UDJAPEQQSA-N
MW786.13 g/mol
LogP12.78
Rot. Bonds42

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate (PubChem CID 138140748) has the molecular formula C44H84NO8P and a molecular weight of 786.13 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate.

Molecular Properties

Compound Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate
PubChem CID138140748
Molecular FormulaC44H84NO8P
Molecular Weight786.13 g/mol
Exact Mass785.59
IUPAC Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C44H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h8,10,14,16,42H,3-7,9,11-13,15,17-41,45H2,1-2H3,(H,48,49)/b10-8-,16-14-
InChIKeyCZLFIANOQDNNMH-UDJAPEQQSA-N
XLogP12.78
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.13
LogP ≤ 512.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
CID 134727760
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 138316183
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-6-enoyl]oxypropan-2-yl] (7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoate
CID 134732411
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoate
CID 134735415
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] tricosanoate
CID 134729332
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134761423
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate
CID 134751455
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate
CID 75957343
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9E,12Z)-octadeca-9,12-dienoate
CID 44537808
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
CID 138309928
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] icosanoate
CID 52924532
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (8E,11Z,14Z)-icosa-8,11,14-trienoate
CID 155937482

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate?
The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate (CID 138140748) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate.
What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate?
The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate?
The InChIKey is CZLFIANOQDNNMH-UDJAPEQQSA-N. The full InChI is InChI=1S/C44H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h8,10,14,16,42H,3-7,9,11-13,15,17-41,45H2,1-2H3,(H,48,49)/b10-8-,16-14-.
What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate?
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate has a molecular weight of 786.13 g/mol, XLogP of 12.78, 42 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] tricosanoate is sourced from PubChem (CID 138140748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).