N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide

C22H43NO6 — CID 88698330

IUPACN-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C22H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)23-18(16-24)21(28)22(29)19(26)17-25/h16,18-19,21-22,25-26,28-29H,2-15,17H2,1H3,(H,23,27)/t18-,19-,21-,22-/m1/s1
InChIKeyBEMSBNWZTWVGGA-UGESXGAOSA-N
MW417.59 g/mol
LogP2.23
Rot. Bonds20

About N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide

N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide (PubChem CID 88698330) has the molecular formula C22H43NO6 and a molecular weight of 417.59 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide
PubChem CID88698330
Molecular FormulaC22H43NO6
Molecular Weight417.59 g/mol
Exact Mass417.31
IUPAC NameN-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C22H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)23-18(16-24)21(28)22(29)19(26)17-25/h16,18-19,21-22,25-26,28-29H,2-15,17H2,1H3,(H,23,27)/t18-,19-,21-,22-/m1/s1
InChIKeyBEMSBNWZTWVGGA-UGESXGAOSA-N
XLogP2.23
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide
CID 20622219
dodecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 87268278
hexadecyl N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 87268083
3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
CID 173061233
N-(3-methyl-1-oxobutan-2-yl)hexadecanamide
CID 90757264
N-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 101193409
2-fluoro-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 3081581
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]nonanamide
CID 141113307
nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 175934858
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]undecanamide
CID 141113312

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide?
The IUPAC name of N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide (CID 88698330) is N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide?
The InChIKey is BEMSBNWZTWVGGA-UGESXGAOSA-N. The full InChI is InChI=1S/C22H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)23-18(16-24)21(28)22(29)19(26)17-25/h16,18-19,21-22,25-26,28-29H,2-15,17H2,1H3,(H,23,27)/t18-,19-,21-,22-/m1/s1.
What are the key properties of N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide?
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide has a molecular weight of 417.59 g/mol, XLogP of 2.23, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide is sourced from PubChem (CID 88698330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).