[1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate

C33H66NO8P — CID 138185249

IUPAC[1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCCN
InChIInChI=1S/C33H66NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(36)42-32(29-39-31(2)35)30-41-43(37,38)40-28-27-34/h32H,3-30,34H2,1-2H3,(H,37,38)
InChIKeyJHQLFFNXDHWSBC-UHFFFAOYSA-N
MW635.86 g/mol
LogP8.94
Rot. Bonds33

About [1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate

[1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate (PubChem CID 138185249) has the molecular formula C33H66NO8P and a molecular weight of 635.86 g/mol. Its IUPAC name is [1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate.

Molecular Properties

Compound Name[1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate
PubChem CID138185249
Molecular FormulaC33H66NO8P
Molecular Weight635.86 g/mol
Exact Mass635.45
IUPAC Name[1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCCN
InChIInChI=1S/C33H66NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(36)42-32(29-39-31(2)35)30-41-43(37,38)40-28-27-34/h32H,3-30,34H2,1-2H3,(H,37,38)
InChIKeyJHQLFFNXDHWSBC-UHFFFAOYSA-N
XLogP8.94
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.86
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[(2R)-1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonanoate
CID 155488640
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] henicosanoate
CID 138229083
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134757740
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] hexacosanoate
CID 134762256
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] docosanoate
CID 138165440
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate?
The IUPAC name of [1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate (CID 138185249) is [1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate.
What is the SMILES notation for [1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate?
The canonical SMILES for [1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCCN.
What is the InChIKey of [1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate?
The InChIKey is JHQLFFNXDHWSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(36)42-32(29-39-31(2)35)30-41-43(37,38)40-28-27-34/h32H,3-30,34H2,1-2H3,(H,37,38).
What are the key properties of [1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate?
[1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate has a molecular weight of 635.86 g/mol, XLogP of 8.94, 33 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 138185249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).