N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide

C50H99NO9 — CID 46227085

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(53)51-41(40-60-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)/t41-,42+,44-,45?,46-,47+,48+,49-,50?/m0/s1
InChIKeyXIFQPYUSWHEXAH-DWWCEVSMSA-N
MW858.34 g/mol
LogP9.87
Rot. Bonds43

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide (PubChem CID 46227085) has the molecular formula C50H99NO9 and a molecular weight of 858.34 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide
PubChem CID46227085
Molecular FormulaC50H99NO9
Molecular Weight858.34 g/mol
Exact Mass857.73
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(53)51-41(40-60-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)/t41-,42+,44-,45?,46-,47+,48+,49-,50?/m0/s1
InChIKeyXIFQPYUSWHEXAH-DWWCEVSMSA-N
XLogP9.87
TPSA179.94 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.34
LogP ≤ 59.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide with MolForge

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Related Compounds

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane
CID 161425416
[(2S,3S,4R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 90658154
N-[(3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
CID 90977498
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]tetracosanamide
CID 74391743
N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide
CID 175230606
N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide
CID 174029271
N-[(2S)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide
CID 67653475
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]heptanamide
CID 59426749
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]tetracosanamide
CID 72982355
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]tetradecanamide
CID 56629213
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexacosanamide
CID 164796599
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide
CID 56615789

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide (CID 46227085) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H](O)[C@H](O)C(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-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide?
The InChIKey is XIFQPYUSWHEXAH-DWWCEVSMSA-N. The full InChI is InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(53)51-41(40-60-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)/t41-,42+,44-,45?,46-,47+,48+,49-,50?/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide has a molecular weight of 858.34 g/mol, XLogP of 9.87, 43 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoctadecan-2-yl]hexacosanamide is sourced from PubChem (CID 46227085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).