N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide

C51H102N2O7 — CID 54751989

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C51H102N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(56)53-45(41-52-44-40-43(42-54)48(57)51(60)50(44)59)49(58)46(55)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-52,54-55,57-60H,3-42H2,1-2H3,(H,53,56)/t43-,44+,45+,46-,48+,49+,50+,51+/m1/s1
InChIKeyUDDBELVCIYQATL-DOXBIBMGSA-N
MW855.38 g/mol
LogP10.72
Rot. Bonds44

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide (PubChem CID 54751989) has the molecular formula C51H102N2O7 and a molecular weight of 855.38 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide
PubChem CID54751989
Molecular FormulaC51H102N2O7
Molecular Weight855.38 g/mol
Exact Mass854.77
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C51H102N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(56)53-45(41-52-44-40-43(42-54)48(57)51(60)50(44)59)49(58)46(55)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-52,54-55,57-60H,3-42H2,1-2H3,(H,53,56)/t43-,44+,45+,46-,48+,49+,50+,51+/m1/s1
InChIKeyUDDBELVCIYQATL-DOXBIBMGSA-N
XLogP10.72
TPSA162.51 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.38
LogP ≤ 510.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide with MolForge

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Related Compounds

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide
CID 46227085
N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide
CID 138278154
N-(1,3,4-trihydroxytricosan-2-yl)henicosanamide
CID 138160564
N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide
CID 138140757
N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide
CID 138234481
N-(1,3,4-trihydroxypentacosan-2-yl)tetracosanamide
CID 138192562
N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide
CID 138120937
N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide
CID 138126539
N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide
CID 138280089
N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide
CID 138254129
N-(1,3,4-trihydroxyheptacosan-2-yl)tricosanamide
CID 138236790
N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide
CID 138239368

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide (CID 54751989) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide?
The InChIKey is UDDBELVCIYQATL-DOXBIBMGSA-N. The full InChI is InChI=1S/C51H102N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(56)53-45(41-52-44-40-43(42-54)48(57)51(60)50(44)59)49(58)46(55)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-52,54-55,57-60H,3-42H2,1-2H3,(H,53,56)/t43-,44+,45+,46-,48+,49+,50+,51+/m1/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide has a molecular weight of 855.38 g/mol, XLogP of 10.72, 44 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]octadecan-2-yl]hexacosanamide is sourced from PubChem (CID 54751989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).