[31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate

C31H64NO6P — CID 87683294

IUPAC[31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate
SMILESO=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O)NO
InChIInChI=1S/C31H64NO6P/c33-31(32-34)29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38-39(35,36)37/h34H,1-30H2,(H,32,33)(H2,35,36,37)
InChIKeyFOFSHMCCABTISZ-UHFFFAOYSA-N
MW577.83 g/mol
LogP9.91
Rot. Bonds32

About [31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate

[31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate (PubChem CID 87683294) has the molecular formula C31H64NO6P and a molecular weight of 577.83 g/mol. Its IUPAC name is [31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate.

Molecular Properties

Compound Name[31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate
PubChem CID87683294
Molecular FormulaC31H64NO6P
Molecular Weight577.83 g/mol
Exact Mass577.45
IUPAC Name[31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate
SMILESO=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O)NO
InChIInChI=1S/C31H64NO6P/c33-31(32-34)29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38-39(35,36)37/h34H,1-30H2,(H,32,33)(H2,35,36,37)
InChIKeyFOFSHMCCABTISZ-UHFFFAOYSA-N
XLogP9.91
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.83
LogP ≤ 59.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate?
The IUPAC name of [31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate (CID 87683294) is [31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate.
What is the SMILES notation for [31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate?
The canonical SMILES for [31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate is O=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O)NO.
What is the InChIKey of [31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate?
The InChIKey is FOFSHMCCABTISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64NO6P/c33-31(32-34)29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38-39(35,36)37/h34H,1-30H2,(H,32,33)(H2,35,36,37).
What are the key properties of [31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate?
[31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate has a molecular weight of 577.83 g/mol, XLogP of 9.91, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate is sourced from PubChem (CID 87683294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).