(E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide

C43H85NO4 — CID 163067158

IUPAC(E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide
SMILESCCCCCCCCCCCCCCCCCC/C=C/CCCC[C@@H](O)C(=O)N[C@H](CO)[C@H](C)[C@H](O)CCCCCCCCCCCC
InChIInChI=1S/C43H85NO4/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42(47)43(48)44-40(38-45)39(3)41(46)36-34-32-30-28-15-13-11-9-7-5-2/h27,29,39-42,45-47H,4-26,28,30-38H2,1-3H3,(H,44,48)/b29-27+/t39-,40+,41+,42+/m0/s1
InChIKeyCTIYEJIQHXDIKI-YGJZRWRHSA-N
MW680.16 g/mol
LogP11.90
Rot. Bonds38

About (E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide

(E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide (PubChem CID 163067158) has the molecular formula C43H85NO4 and a molecular weight of 680.16 g/mol. Its IUPAC name is (E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide.

Molecular Properties

Compound Name(E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide
PubChem CID163067158
Molecular FormulaC43H85NO4
Molecular Weight680.16 g/mol
Exact Mass679.65
IUPAC Name(E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide
SMILESCCCCCCCCCCCCCCCCCC/C=C/CCCC[C@@H](O)C(=O)N[C@H](CO)[C@H](C)[C@H](O)CCCCCCCCCCCC
InChIInChI=1S/C43H85NO4/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42(47)43(48)44-40(38-45)39(3)41(46)36-34-32-30-28-15-13-11-9-7-5-2/h27,29,39-42,45-47H,4-26,28,30-38H2,1-3H3,(H,44,48)/b29-27+/t39-,40+,41+,42+/m0/s1
InChIKeyCTIYEJIQHXDIKI-YGJZRWRHSA-N
XLogP11.90
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.16
LogP ≤ 511.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide 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

Ceramide NP
CID 57378373
9-Octadecenamide, N-[2-hydroxy-1-(hydroxymethyl)heptadecyl]-, (9Z)-
CID 6442401
Ceramides
CID 74945544
N-(15Z-tetracosenoyl)-sphinganine
CID 5283576
N-(9Z-octadecenoyl)-sphinganine
CID 6442676
Ceramide 5
CID 72715765
Cer(d18:0/26:1(17Z))
CID 5283578
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol
CID 131752781
Cer(d18:0/18:1(11Z))
CID 53481047
(2R)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
CID 101165042
Asteriaceramide A
CID 11843312
Benjaminamide
CID 56662789

Frequently Asked Questions

What is the IUPAC name of (E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide?
The IUPAC name of (E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide (CID 163067158) is (E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide.
What is the SMILES notation for (E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide?
The canonical SMILES for (E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide is CCCCCCCCCCCCCCCCCC/C=C/CCCC[C@@H](O)C(=O)N[C@H](CO)[C@H](C)[C@H](O)CCCCCCCCCCCC.
What is the InChIKey of (E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide?
The InChIKey is CTIYEJIQHXDIKI-YGJZRWRHSA-N. The full InChI is InChI=1S/C43H85NO4/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42(47)43(48)44-40(38-45)39(3)41(46)36-34-32-30-28-15-13-11-9-7-5-2/h27,29,39-42,45-47H,4-26,28,30-38H2,1-3H3,(H,44,48)/b29-27+/t39-,40+,41+,42+/m0/s1.
What are the key properties of (E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide?
(E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide has a molecular weight of 680.16 g/mol, XLogP of 11.90, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-N-[(2S,3S,4R)-1,4-dihydroxy-3-methylhexadecan-2-yl]-2-hydroxyhexacos-7-enamide is sourced from PubChem (CID 163067158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).