2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate

C43H87N2O6P — CID 165208232

IUPAC2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C43H87N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(47)45-41(40-51-52(48,49)50-39-38-44)42(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h19-20,41-42,46H,3-18,21-40,44H2,1-2H3,(H,45,47)(H,48,49)/b20-19-
InChIKeyFFVSYYXTZWMOPW-VXPUYCOJSA-N
MW759.15 g/mol
LogP12.39
Rot. Bonds42

About 2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate

2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate (PubChem CID 165208232) has the molecular formula C43H87N2O6P and a molecular weight of 759.15 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate
PubChem CID165208232
Molecular FormulaC43H87N2O6P
Molecular Weight759.15 g/mol
Exact Mass758.63
IUPAC Name2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C43H87N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(47)45-41(40-51-52(48,49)50-39-38-44)42(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h19-20,41-42,46H,3-18,21-40,44H2,1-2H3,(H,45,47)(H,48,49)/b20-19-
InChIKeyFFVSYYXTZWMOPW-VXPUYCOJSA-N
XLogP12.39
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.15
LogP ≤ 512.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze 2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate 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

2-aminoethyl [3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadecyl] hydrogen phosphate
CID 165328082
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexacosyl] hydrogen phosphate
CID 165238787
2-aminoethyl [2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate
CID 165251552
2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]tridecyl] hydrogen phosphate
CID 165248501
2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate
CID 165196105
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate
CID 165264026
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxytridecyl] hydrogen phosphate
CID 165291716
2-aminoethyl [2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxydocosyl] hydrogen phosphate
CID 165191722
2-aminoethyl [2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxynonadecyl] hydrogen phosphate
CID 165258344
2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate
CID 165311875
2-aminoethyl [3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]henicosyl] hydrogen phosphate
CID 165335036
2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetracosyl] hydrogen phosphate
CID 165209909

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate (CID 165208232) is 2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate?
The InChIKey is FFVSYYXTZWMOPW-VXPUYCOJSA-N. The full InChI is InChI=1S/C43H87N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(47)45-41(40-51-52(48,49)50-39-38-44)42(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h19-20,41-42,46H,3-18,21-40,44H2,1-2H3,(H,45,47)(H,48,49)/b20-19-.
What are the key properties of 2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate?
2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate has a molecular weight of 759.15 g/mol, XLogP of 12.39, 42 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate is sourced from PubChem (CID 165208232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).