4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid

C61H116NO15P — CID 58435457

IUPAC4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid
SMILESCCCCCCCCCCCC(=O)OC(C(=O)OCCOC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(O)NCCCCP(=O)(O)O
InChIInChI=1S/C61H116NO15P/c1-6-10-14-18-22-26-30-34-38-44-52(63)74-56(58(60(67)62-48-42-43-51-78(69,70)71)76-54(65)46-40-36-32-28-24-20-16-12-8-3)57(75-53(64)45-39-35-31-27-23-19-15-11-7-2)59(61(68)73-50-49-72-5)77-55(66)47-41-37-33-29-25-21-17-13-9-4/h56-60,62,67H,6-51H2,1-5H3,(H2,69,70,71)
InChIKeyAZGGBTLEZKCTDC-UHFFFAOYSA-N
MW1134.56 g/mol
LogP14.37
Rot. Bonds58

About 4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid

4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid (PubChem CID 58435457) has the molecular formula C61H116NO15P and a molecular weight of 1134.56 g/mol. Its IUPAC name is 4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid.

Molecular Properties

Compound Name4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid
PubChem CID58435457
Molecular FormulaC61H116NO15P
Molecular Weight1134.56 g/mol
Exact Mass1133.81
IUPAC Name4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid
SMILESCCCCCCCCCCCC(=O)OC(C(=O)OCCOC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(O)NCCCCP(=O)(O)O
InChIInChI=1S/C61H116NO15P/c1-6-10-14-18-22-26-30-34-38-44-52(63)74-56(58(60(67)62-48-42-43-51-78(69,70)71)76-54(65)46-40-36-32-28-24-20-16-12-8-3)57(75-53(64)45-39-35-31-27-23-19-15-11-7-2)59(61(68)73-50-49-72-5)77-55(66)47-41-37-33-29-25-21-17-13-9-4/h56-60,62,67H,6-51H2,1-5H3,(H2,69,70,71)
InChIKeyAZGGBTLEZKCTDC-UHFFFAOYSA-N
XLogP14.37
TPSA230.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds58
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.56
LogP ≤ 514.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid with MolForge

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Related Compounds

[6,7,8,9-tetra(dodecanoyloxy)-10-(2-methoxyethoxy)-5,10-dioxodecyl]phosphonic acid
CID 58435453
(2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid
CID 102429529
(2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid
CID 101204568
[1-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,5-tri(dodecanoyloxy)-9-[2-[2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethylamino]ethylamino]ethylamino]ethylamino]-1,6-dioxononan-4-yl] dodecanoate
CID 159733139
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
CID 71455315
[(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate
CID 171121107
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
2-methoxyethyl octanoate
CID 14009347
1-(octadecylamino)ethyl octadecanoate
CID 174990474
[1-(2-aminoethoxy)-3,3-bis(2-hydroxyethylamino)-1-oxopropan-2-yl] dodecanoate
CID 174631102
[(2R,3R)-1,4-bis(2-aminoethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
CID 118618039
[3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane
CID 172875062

Frequently Asked Questions

What is the IUPAC name of 4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid?
The IUPAC name of 4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid (CID 58435457) is 4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid.
What is the SMILES notation for 4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid?
The canonical SMILES for 4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid is CCCCCCCCCCCC(=O)OC(C(=O)OCCOC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(O)NCCCCP(=O)(O)O.
What is the InChIKey of 4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid?
The InChIKey is AZGGBTLEZKCTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H116NO15P/c1-6-10-14-18-22-26-30-34-38-44-52(63)74-56(58(60(67)62-48-42-43-51-78(69,70)71)76-54(65)46-40-36-32-28-24-20-16-12-8-3)57(75-53(64)45-39-35-31-27-23-19-15-11-7-2)59(61(68)73-50-49-72-5)77-55(66)47-41-37-33-29-25-21-17-13-9-4/h56-60,62,67H,6-51H2,1-5H3,(H2,69,70,71).
What are the key properties of 4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid?
4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid has a molecular weight of 1134.56 g/mol, XLogP of 14.37, 58 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,3,4,5-tetra(dodecanoyloxy)-1-hydroxy-6-(2-methoxyethoxy)-6-oxohexyl]amino]butylphosphonic acid is sourced from PubChem (CID 58435457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).