2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate

C38H73N2O6P — CID 70699034

IUPAC2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@H](O)/C=C/C=C/CCCCCCCCC
InChIInChI=1S/C38H73N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,25,27,29,31,36-37,41H,3-15,18-24,26,28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b17-16-,27-25+,31-29+/t36-,37+/m0/s1
InChIKeyFIEQUXWENXEFCH-MPPSTPGLSA-N
MW684.98 g/mol
LogP10.00
Rot. Bonds35

About 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate (PubChem CID 70699034) has the molecular formula C38H73N2O6P and a molecular weight of 684.98 g/mol. Its IUPAC name is 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate
PubChem CID70699034
Molecular FormulaC38H73N2O6P
Molecular Weight684.98 g/mol
Exact Mass684.52
IUPAC Name2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@H](O)/C=C/C=C/CCCCCCCCC
InChIInChI=1S/C38H73N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,25,27,29,31,36-37,41H,3-15,18-24,26,28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b17-16-,27-25+,31-29+/t36-,37+/m0/s1
InChIKeyFIEQUXWENXEFCH-MPPSTPGLSA-N
XLogP10.00
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.98
LogP ≤ 510.00
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate with MolForge

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Related Compounds

2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate
CID 70699012
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate
CID 70698995
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

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate (CID 70699034) is 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate is CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@H](O)/C=C/C=C/CCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate?
The InChIKey is FIEQUXWENXEFCH-MPPSTPGLSA-N. The full InChI is InChI=1S/C38H73N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,25,27,29,31,36-37,41H,3-15,18-24,26,28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b17-16-,27-25+,31-29+/t36-,37+/m0/s1.
What are the key properties of 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate?
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate has a molecular weight of 684.98 g/mol, XLogP of 10.00, 35 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate is sourced from PubChem (CID 70699034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).