[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate

C34H70NO6P — CID 5283582

IUPAC[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H70NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36H,3-31H2,1-2H3,(H,35,37)(H2,38,39,40)/t32-,33+/m0/s1
InChIKeyILHPMPAVRAZOJB-JHOUSYSJSA-N
MW619.91 g/mol
LogP9.90
Rot. Bonds33

About [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate

[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate (PubChem CID 5283582) has the molecular formula C34H70NO6P and a molecular weight of 619.91 g/mol. Its IUPAC name is [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate
PubChem CID5283582
Molecular FormulaC34H70NO6P
Molecular Weight619.91 g/mol
Exact Mass619.49
IUPAC Name[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H70NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36H,3-31H2,1-2H3,(H,35,37)(H2,38,39,40)/t32-,33+/m0/s1
InChIKeyILHPMPAVRAZOJB-JHOUSYSJSA-N
XLogP9.90
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.91
LogP ≤ 59.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ceramide 3
CID 9898642
Ceramide NG
CID 5283573
N-Palmitoyldihydrosphingomyelin
CID 9939965
SM(d18:0/14:0)
CID 44260138
Hydroxypalmitoyl Sphinganine
CID 9959390
Cer(d18:0/26:0)
CID 644245
N-(hexadecanoyl)-sphinganine
CID 5283572
C20 Dihydroceramide
CID 5283574
N-(docosanoyl)-sphinganine
CID 5283575
N-tetracosanoylsphinganine
CID 5283577
SM(d18:0/18:0)
CID 44260130
N-(eicosanoyl)-sphinganine-1-phosphocholine
CID 44260131

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate?
The IUPAC name of [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate (CID 5283582) is [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate?
The canonical SMILES for [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate is CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate?
The InChIKey is ILHPMPAVRAZOJB-JHOUSYSJSA-N. The full InChI is InChI=1S/C34H70NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36H,3-31H2,1-2H3,(H,35,37)(H2,38,39,40)/t32-,33+/m0/s1.
What are the key properties of [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate?
[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate has a molecular weight of 619.91 g/mol, XLogP of 9.90, 33 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] dihydrogen phosphate is sourced from PubChem (CID 5283582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).