[(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate

C46H91NO7 — CID 54452602

IUPAC[(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCNC(=O)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C46H91NO7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-47-46(53)45(44(52)43(51)41(49)40-48)54-42(50)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41,43-45,48-49,51-52H,3-40H2,1-2H3,(H,47,53)/t41-,43-,44+,45-/m1/s1
InChIKeyWVZLNWXZJZLZQH-FQJNXFSPSA-N
MW770.23 g/mol
LogP11.17
Rot. Bonds43

About [(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate

[(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate (PubChem CID 54452602) has the molecular formula C46H91NO7 and a molecular weight of 770.23 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate
PubChem CID54452602
Molecular FormulaC46H91NO7
Molecular Weight770.23 g/mol
Exact Mass769.68
IUPAC Name[(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCNC(=O)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C46H91NO7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-47-46(53)45(44(52)43(51)41(49)40-48)54-42(50)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41,43-45,48-49,51-52H,3-40H2,1-2H3,(H,47,53)/t41-,43-,44+,45-/m1/s1
InChIKeyWVZLNWXZJZLZQH-FQJNXFSPSA-N
XLogP11.17
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.23
LogP ≤ 511.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate
CID 100936346
[(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate
CID 54074937
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
CID 174464487
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
[(2R,3R)-1,4-bis(2-aminoethylamino)-1,4-dioxo-3-undecanoyloxybutan-2-yl] undecanoate
CID 118618039
(2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid
CID 46927640
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl heptanoate
CID 140504504
[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
CID 54323669
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate?
The IUPAC name of [(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate (CID 54452602) is [(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate?
The canonical SMILES for [(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCCCCCCNC(=O)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate?
The InChIKey is WVZLNWXZJZLZQH-FQJNXFSPSA-N. The full InChI is InChI=1S/C46H91NO7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-47-46(53)45(44(52)43(51)41(49)40-48)54-42(50)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41,43-45,48-49,51-52H,3-40H2,1-2H3,(H,47,53)/t41-,43-,44+,45-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate?
[(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate has a molecular weight of 770.23 g/mol, XLogP of 11.17, 43 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate is sourced from PubChem (CID 54452602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).