N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide

C21H41NO8 — CID 101215233

IUPACN-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide
SMILESCCCCCCOCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCC
InChIInChI=1S/C21H41NO8/c1-3-5-7-9-11-28-13-15(22-17(24)10-8-6-4-2)14-29-21-20(27)19(26)18(25)16(12-23)30-21/h15-16,18-21,23,25-27H,3-14H2,1-2H3,(H,22,24)/t15?,16-,18+,19+,20-,21-/m1/s1
InChIKeyKOWSSQYCZABYBD-WUGVNULXSA-N
MW435.56 g/mol
LogP0.46
Rot. Bonds16

About N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide

N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide (PubChem CID 101215233) has the molecular formula C21H41NO8 and a molecular weight of 435.56 g/mol. Its IUPAC name is N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide.

Molecular Properties

Compound NameN-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide
PubChem CID101215233
Molecular FormulaC21H41NO8
Molecular Weight435.56 g/mol
Exact Mass435.28
IUPAC NameN-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide
SMILESCCCCCCOCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCC
InChIInChI=1S/C21H41NO8/c1-3-5-7-9-11-28-13-15(22-17(24)10-8-6-4-2)14-29-21-20(27)19(26)18(25)16(12-23)30-21/h15-16,18-21,23,25-27H,3-14H2,1-2H3,(H,22,24)/t15?,16-,18+,19+,20-,21-/m1/s1
InChIKeyKOWSSQYCZABYBD-WUGVNULXSA-N
XLogP0.46
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 141084718
tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 139634077
[1-dodecoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octacosanoate
CID 164501457
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosan-2-yl]heptacosanamide
CID 138248635
N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]dodecanamide
CID 134719370
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]hexadecanamide
CID 133016852
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 90664187
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]nonacosanamide
CID 138152839
N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]octadecanamide
CID 134725336
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 101334752
N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide
CID 134743302
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-2-yl]pentacosanamide
CID 138116689

Frequently Asked Questions

What is the IUPAC name of N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide?
The IUPAC name of N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide (CID 101215233) is N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide.
What is the SMILES notation for N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide?
The canonical SMILES for N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide is CCCCCCOCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCC.
What is the InChIKey of N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide?
The InChIKey is KOWSSQYCZABYBD-WUGVNULXSA-N. The full InChI is InChI=1S/C21H41NO8/c1-3-5-7-9-11-28-13-15(22-17(24)10-8-6-4-2)14-29-21-20(27)19(26)18(25)16(12-23)30-21/h15-16,18-21,23,25-27H,3-14H2,1-2H3,(H,22,24)/t15?,16-,18+,19+,20-,21-/m1/s1.
What are the key properties of N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide?
N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide has a molecular weight of 435.56 g/mol, XLogP of 0.46, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide is sourced from PubChem (CID 101215233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).