[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate

C57H113NO5 — CID 164504297

IUPAC[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H113NO5/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-50-57(62)63-53(48-45-42-39-36-33-21-18-15-12-9-6-3)51-56(61)58-54(52-59)55(60)49-46-43-40-37-34-31-29-25-23-20-17-14-11-8-5-2/h53-55,59-60H,4-52H2,1-3H3,(H,58,61)
InChIKeyZNTNXPBYVMFJNV-UHFFFAOYSA-N
MW892.53 g/mol
LogP17.52
Rot. Bonds53

About [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate

[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate (PubChem CID 164504297) has the molecular formula C57H113NO5 and a molecular weight of 892.53 g/mol. Its IUPAC name is [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate.

Molecular Properties

Compound Name[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate
PubChem CID164504297
Molecular FormulaC57H113NO5
Molecular Weight892.53 g/mol
Exact Mass891.86
IUPAC Name[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H113NO5/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-50-57(62)63-53(48-45-42-39-36-33-21-18-15-12-9-6-3)51-56(61)58-54(52-59)55(60)49-46-43-40-37-34-31-29-25-23-20-17-14-11-8-5-2/h53-55,59-60H,4-52H2,1-3H3,(H,58,61)
InChIKeyZNTNXPBYVMFJNV-UHFFFAOYSA-N
XLogP17.52
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds53
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.53
LogP ≤ 517.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate
CID 164503561
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate
CID 164504327
[1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate
CID 164508943
[(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate
CID 164505477
[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate
CID 164509024
[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate
CID 164504599
[1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate
CID 164503097
[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate
CID 164503109
[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate
CID 164501331
[(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate
CID 164502714
[(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate
CID 164509430
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate
CID 164502695

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate?
The IUPAC name of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate (CID 164504297) is [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate.
What is the SMILES notation for [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate?
The canonical SMILES for [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate?
The InChIKey is ZNTNXPBYVMFJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H113NO5/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-50-57(62)63-53(48-45-42-39-36-33-21-18-15-12-9-6-3)51-56(61)58-54(52-59)55(60)49-46-43-40-37-34-31-29-25-23-20-17-14-11-8-5-2/h53-55,59-60H,4-52H2,1-3H3,(H,58,61).
What are the key properties of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate?
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate has a molecular weight of 892.53 g/mol, XLogP of 17.52, 53 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate is sourced from PubChem (CID 164504297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).