(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide

C46H91NO10 — CID 11571422

IUPAC(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
InChIInChI=1S/C46H91NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-39(50)45(55)47-37(35-56-46-44(54)43(53)42(52)40(34-48)57-46)41(51)38(49)32-29-26-23-21-20-22-25-28-31-36(2)3/h36-44,46,48-54H,4-35H2,1-3H3,(H,47,55)/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1
InChIKeySTXKTSCBVPWGIW-DSAUYMAUSA-N
MW818.23 g/mol
LogP7.75
Rot. Bonds39

About (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide

(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide (PubChem CID 11571422) has the molecular formula C46H91NO10 and a molecular weight of 818.23 g/mol. Its IUPAC name is (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide.

Molecular Properties

Compound Name(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide
PubChem CID11571422
Molecular FormulaC46H91NO10
Molecular Weight818.23 g/mol
Exact Mass817.66
IUPAC Name(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
InChIInChI=1S/C46H91NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-39(50)45(55)47-37(35-56-46-44(54)43(53)42(52)40(34-48)57-46)41(51)38(49)32-29-26-23-21-20-22-25-28-31-36(2)3/h36-44,46,48-54H,4-35H2,1-3H3,(H,47,55)/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1
InChIKeySTXKTSCBVPWGIW-DSAUYMAUSA-N
XLogP7.75
TPSA189.17 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.23
LogP ≤ 57.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Alpha-Galactosylceramide
CID 2826713
1-O-(alpha-D-galactopyranosyl)-N-tetracosanyl-2-aminononane-1,3,4-triol
CID 2826714
Sch 38516
CID 131016
N-(hexadecanoyl)-1-beta-glucosyl-sphinganine
CID 56837665
N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
CID 90677410
1-O-(3-deoxy-alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine
CID 45273283
1-O-(alpha-D-galactopyranuronosyl)-N-tetradecanoyldihydrosphingosine
CID 6420173
5,9,13-Triethyl-14-hydroxy-1-azacyclotetradec-14-en-6-yl 3-amino-3,6-dideoxyhexopyranoside
CID 122798
N-[(1S,2S)-2-Hydroxy-1-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-YL]oxy}methyl)octadecyl]octadecanamide
CID 445946
GlcCer(d18:0/16:0)
CID 6321356
N-(octadecanoyl)-1-beta-glucosyl-sphinganine
CID 6321364
N-(eicosanoyl)-1-beta-glucosyl-sphinganine
CID 6321365

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide?
The IUPAC name of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide (CID 11571422) is (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide.
What is the SMILES notation for (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide?
The canonical SMILES for (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide is CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C.
What is the InChIKey of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide?
The InChIKey is STXKTSCBVPWGIW-DSAUYMAUSA-N. The full InChI is InChI=1S/C46H91NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-39(50)45(55)47-37(35-56-46-44(54)43(53)42(52)40(34-48)57-46)41(51)38(49)32-29-26-23-21-20-22-25-28-31-36(2)3/h36-44,46,48-54H,4-35H2,1-3H3,(H,47,55)/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1.
What are the key properties of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide?
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide has a molecular weight of 818.23 g/mol, XLogP of 7.75, 39 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide is sourced from PubChem (CID 11571422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).