(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide

C48H95NO10 — CID 14586591

IUPAC(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCC(C)C
InChIInChI=1S/C48H95NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-41(52)47(57)49-39(37-58-48-46(56)45(55)44(54)42(36-50)59-48)43(53)40(51)34-31-28-25-23-20-21-24-27-30-33-38(2)3/h38-46,48,50-56H,4-37H2,1-3H3,(H,49,57)/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1
InChIKeyZFKNVPCSUNCEDZ-JWCXELGHSA-N
MW846.28 g/mol
LogP8.53
Rot. Bonds41

About (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide

(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide (PubChem CID 14586591) has the molecular formula C48H95NO10 and a molecular weight of 846.28 g/mol. Its IUPAC name is (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide.

Molecular Properties

Compound Name(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide
PubChem CID14586591
Molecular FormulaC48H95NO10
Molecular Weight846.28 g/mol
Exact Mass845.70
IUPAC Name(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCC(C)C
InChIInChI=1S/C48H95NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-41(52)47(57)49-39(37-58-48-46(56)45(55)44(54)42(36-50)59-48)43(53)40(51)34-31-28-25-23-20-21-24-27-30-33-38(2)3/h38-46,48,50-56H,4-37H2,1-3H3,(H,49,57)/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1
InChIKeyZFKNVPCSUNCEDZ-JWCXELGHSA-N
XLogP8.53
TPSA189.17 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.28
LogP ≤ 58.53
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-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide?
The IUPAC name of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide (CID 14586591) is (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide.
What is the SMILES notation for (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide?
The canonical SMILES for (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide is CCCCCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCC(C)C.
What is the InChIKey of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide?
The InChIKey is ZFKNVPCSUNCEDZ-JWCXELGHSA-N. The full InChI is InChI=1S/C48H95NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-41(52)47(57)49-39(37-58-48-46(56)45(55)44(54)42(36-50)59-48)43(53)40(51)34-31-28-25-23-20-21-24-27-30-33-38(2)3/h38-46,48,50-56H,4-37H2,1-3H3,(H,49,57)/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1.
What are the key properties of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide?
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide has a molecular weight of 846.28 g/mol, XLogP of 8.53, 41 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-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide is sourced from PubChem (CID 14586591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).