2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate

C40H79N2O6P — CID 70698995

IUPAC2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@H](O)/C=C/CCCCCCCCC
InChIInChI=1S/C40H79N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-12-10-8-6-4-2/h15-16,31,33,38-39,43H,3-14,17-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b16-15-,33-31+/t38-,39+/m0/s1
InChIKeyQKLBJRVUSQKWLB-FVZSKFGPSA-N
MW715.05 g/mol
LogP11.00
Rot. Bonds38

About 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate

2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate (PubChem CID 70698995) has the molecular formula C40H79N2O6P and a molecular weight of 715.05 g/mol. Its IUPAC name is 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate
PubChem CID70698995
Molecular FormulaC40H79N2O6P
Molecular Weight715.05 g/mol
Exact Mass714.57
IUPAC Name2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@H](O)/C=C/CCCCCCCCC
InChIInChI=1S/C40H79N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-12-10-8-6-4-2/h15-16,31,33,38-39,43H,3-14,17-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b16-15-,33-31+/t38-,39+/m0/s1
InChIKeyQKLBJRVUSQKWLB-FVZSKFGPSA-N
XLogP11.00
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.05
LogP ≤ 511.00
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 [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate with MolForge

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Related Compounds

2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate
CID 165335490
2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate
CID 165302023
2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
CID 165319049
2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate
CID 165287994
2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate
CID 165225300
2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate
CID 165254186
2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxytetracosa-4,8,12-trienyl] hydrogen phosphate
CID 165282357
2-aminoethyl [(4E,8E)-2-(heptadecanoylamino)-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate
CID 165313515
2-aminoethyl [(4E,8E)-2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate
CID 165258893
2-aminoethyl [(4E,8E)-2-(hexadecanoylamino)-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate
CID 165284852
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate
CID 165181800
2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate
CID 165213989

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate (CID 70698995) is 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@H](O)/C=C/CCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate?
The InChIKey is QKLBJRVUSQKWLB-FVZSKFGPSA-N. The full InChI is InChI=1S/C40H79N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-12-10-8-6-4-2/h15-16,31,33,38-39,43H,3-14,17-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b16-15-,33-31+/t38-,39+/m0/s1.
What are the key properties of 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate?
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate has a molecular weight of 715.05 g/mol, XLogP of 11.00, 38 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate is sourced from PubChem (CID 70698995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).