[20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate

C41H84NO7P — CID 174546864

IUPAC[20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(N)C(CCCCCCCCCCCCCCCCCC)(OP(=O)(O)O)C(=O)C(O)CO
InChIInChI=1S/C41H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)41(49-50(46,47)48,40(45)38(44)37-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,43-44H,3-37,42H2,1-2H3,(H2,46,47,48)
InChIKeyRINOFFSJGIPRNZ-UHFFFAOYSA-N
MW734.10 g/mol
LogP11.39
Rot. Bonds40

About [20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate

[20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate (PubChem CID 174546864) has the molecular formula C41H84NO7P and a molecular weight of 734.10 g/mol. Its IUPAC name is [20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate
PubChem CID174546864
Molecular FormulaC41H84NO7P
Molecular Weight734.10 g/mol
Exact Mass733.60
IUPAC Name[20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(N)C(CCCCCCCCCCCCCCCCCC)(OP(=O)(O)O)C(=O)C(O)CO
InChIInChI=1S/C41H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)41(49-50(46,47)48,40(45)38(44)37-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,43-44H,3-37,42H2,1-2H3,(H2,46,47,48)
InChIKeyRINOFFSJGIPRNZ-UHFFFAOYSA-N
XLogP11.39
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.10
LogP ≤ 511.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

[20-amino-19-(2,3-dihydroxypropyl)octatriacontan-19-yl] dihydrogen phosphate
CID 174504165
4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione
CID 170693223
(2-amino-3-hydroxyoctadecyl)phosphonic acid
CID 53463630
(3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate
CID 21125713
(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
CID 50992169
(6-methyl-7-pentyldodecan-6-yl) dihydrogen phosphate
CID 87097433
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate
CID 87508128
4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione
CID 170693216
5-hydroxytridecan-5-yl dihydrogen phosphate
CID 141376782
(10,14-diheptyl-12-propyltricosan-12-yl) dihydrogen phosphate
CID 18366357
14-aminohexacosane-13,13-diol
CID 19607501

Frequently Asked Questions

What is the IUPAC name of [20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate?
The IUPAC name of [20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate (CID 174546864) is [20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate.
What is the SMILES notation for [20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate?
The canonical SMILES for [20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCC(N)C(CCCCCCCCCCCCCCCCCC)(OP(=O)(O)O)C(=O)C(O)CO.
What is the InChIKey of [20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate?
The InChIKey is RINOFFSJGIPRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)41(49-50(46,47)48,40(45)38(44)37-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,43-44H,3-37,42H2,1-2H3,(H2,46,47,48).
What are the key properties of [20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate?
[20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate has a molecular weight of 734.10 g/mol, XLogP of 11.39, 40 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate is sourced from PubChem (CID 174546864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).