[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate

C50H102NO7P — CID 138217230

IUPAC[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C50H102NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51)47-55-45-42-40-38-36-34-32-30-20-18-16-14-12-10-8-6-4-2/h49H,3-48,51H2,1-2H3,(H,53,54)
InChIKeyNCTFUDBCKSMSRO-UHFFFAOYSA-N
MW860.34 g/mol
LogP16.04
Rot. Bonds51

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate (PubChem CID 138217230) has the molecular formula C50H102NO7P and a molecular weight of 860.34 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate.

Molecular Properties

Compound Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate
PubChem CID138217230
Molecular FormulaC50H102NO7P
Molecular Weight860.34 g/mol
Exact Mass859.74
IUPAC Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C50H102NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51)47-55-45-42-40-38-36-34-32-30-20-18-16-14-12-10-8-6-4-2/h49H,3-48,51H2,1-2H3,(H,53,54)
InChIKeyNCTFUDBCKSMSRO-UHFFFAOYSA-N
XLogP16.04
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds51
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.34
LogP ≤ 516.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate
CID 138294492
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate
CID 138299054
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate
CID 138279900
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate
CID 75957909
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
CID 52925012
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (Z)-docos-13-enoate
CID 138265418
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138256094
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] hexacosanoate
CID 164507729
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] heptacosanoate
CID 138290538
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] tetracosanoate
CID 138288020
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (Z)-octadec-9-enoate
CID 138138128
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] octadecanoate
CID 138315931

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate?
The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate (CID 138217230) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate.
What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate?
The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate?
The InChIKey is NCTFUDBCKSMSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H102NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51)47-55-45-42-40-38-36-34-32-30-20-18-16-14-12-10-8-6-4-2/h49H,3-48,51H2,1-2H3,(H,53,54).
What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate?
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate has a molecular weight of 860.34 g/mol, XLogP of 16.04, 51 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate is sourced from PubChem (CID 138217230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).