[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate

C39H74NO8P — CID 87224323

IUPAC[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCC=CC=CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h26,28,30,32,37H,3-25,27,29,31,33-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1
InChIKeyRHRVQSWNZOQQPO-DIPNUNPCSA-N
MW715.99 g/mol
LogP10.83
Rot. Bonds37

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate (PubChem CID 87224323) has the molecular formula C39H74NO8P and a molecular weight of 715.99 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate
PubChem CID87224323
Molecular FormulaC39H74NO8P
Molecular Weight715.99 g/mol
Exact Mass715.52
IUPAC Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCC=CC=CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h26,28,30,32,37H,3-25,27,29,31,33-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1
InChIKeyRHRVQSWNZOQQPO-DIPNUNPCSA-N
XLogP10.83
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.99
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate
CID 134779723
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-2,4,6,8,10-pentaenoate
CID 168857398
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] (E)-icos-11-enoate
CID 134780364
[(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-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134724715
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] (11Z,13E)-octadeca-11,13-dienoate
CID 121488108
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] (E)-octadec-9-enoate
CID 134785119
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-docos-13-enoate
CID 134752402
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 156964187
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] docosanoate
CID 156987117
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosa-2,4,6,8,10,12-hexaenoate
CID 142722034
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 156964395

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate?
The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate (CID 87224323) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate?
The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate is CCCCCCCCCCCC=CC=CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate?
The InChIKey is RHRVQSWNZOQQPO-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h26,28,30,32,37H,3-25,27,29,31,33-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1.
What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate?
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate has a molecular weight of 715.99 g/mol, XLogP of 10.83, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadeca-2,4-dienoyloxypropyl] octadecanoate is sourced from PubChem (CID 87224323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).