[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate

C30H59NO6P- — CID 176801641

IUPAC[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])O)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/p-1/b25-23+/t28-,29+/m0/s1
InChIKeyKXEMZGPJXBKYJP-VARSQMIESA-M
MW560.78 g/mol
LogP7.49
Rot. Bonds28

About [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate

[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate (PubChem CID 176801641) has the molecular formula C30H59NO6P- and a molecular weight of 560.78 g/mol. Its IUPAC name is [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate
PubChem CID176801641
Molecular FormulaC30H59NO6P-
Molecular Weight560.78 g/mol
Exact Mass560.41
IUPAC Name[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])O)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/p-1/b25-23+/t28-,29+/m0/s1
InChIKeyKXEMZGPJXBKYJP-VARSQMIESA-M
XLogP7.49
TPSA118.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

CID 75228639
CID 75228639
azanium [(2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enyl] hydrogen phosphate
CID 171324432
azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate
CID 171703623
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)heptadec-4-enyl] dihydrogen phosphate
CID 25153736
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate
CID 134776202
[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)tetradec-4-enyl] dihydrogen phosphate
CID 134730354
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] dihydrogen phosphate
CID 5283583
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)pentadec-4-enyl] dihydrogen phosphate
CID 134744929
[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
CID 162806211
2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate
CID 58630937
[(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate
CID 134781856
N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
CID 54102767

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate?
The IUPAC name of [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate (CID 176801641) is [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate.
What is the SMILES notation for [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate?
The canonical SMILES for [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])O)NC(=O)CCCCCCCCCCC.
What is the InChIKey of [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate?
The InChIKey is KXEMZGPJXBKYJP-VARSQMIESA-M. The full InChI is InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/p-1/b25-23+/t28-,29+/m0/s1.
What are the key properties of [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate?
[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate has a molecular weight of 560.78 g/mol, XLogP of 7.49, 28 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate is sourced from PubChem (CID 176801641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).