N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide

C21H39NO6 — CID 141410246

IUPACN-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide
SMILESCCCCC=CCCCCCCCC(=O)N(C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H39NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(24)22(2)18-20(26)19(25)16(15-23)28-21(18)27/h6-7,16,18-21,23,25-27H,3-5,8-15H2,1-2H3/t16-,18-,19-,20-,21?/m1/s1
InChIKeySWGAGQAXLWDNEI-LIDDZCSYSA-N
MW401.54 g/mol
LogP1.72
Rot. Bonds13

About N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide

N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide (PubChem CID 141410246) has the molecular formula C21H39NO6 and a molecular weight of 401.54 g/mol. Its IUPAC name is N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide.

Molecular Properties

Compound NameN-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide
PubChem CID141410246
Molecular FormulaC21H39NO6
Molecular Weight401.54 g/mol
Exact Mass401.28
IUPAC NameN-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide
SMILESCCCCC=CCCCCCCCC(=O)N(C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H39NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(24)22(2)18-20(26)19(25)16(15-23)28-21(18)27/h6-7,16,18-21,23,25-27H,3-5,8-15H2,1-2H3/t16-,18-,19-,20-,21?/m1/s1
InChIKeySWGAGQAXLWDNEI-LIDDZCSYSA-N
XLogP1.72
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide
CID 11132847
N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide
CID 54319875
N-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-N-methyldecanamide
CID 122549823
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadec-9-enoate
CID 67314196
(Z)-N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecyloctadec-9-enamide
CID 70293310
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140999708
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one
CID 91396387
(Z)-N-methyl-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
CID 87122840
ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 139295382

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide?
The IUPAC name of N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide (CID 141410246) is N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide.
What is the SMILES notation for N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide?
The canonical SMILES for N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide is CCCCC=CCCCCCCCC(=O)N(C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide?
The InChIKey is SWGAGQAXLWDNEI-LIDDZCSYSA-N. The full InChI is InChI=1S/C21H39NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(24)22(2)18-20(26)19(25)16(15-23)28-21(18)27/h6-7,16,18-21,23,25-27H,3-5,8-15H2,1-2H3/t16-,18-,19-,20-,21?/m1/s1.
What are the key properties of N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide?
N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide has a molecular weight of 401.54 g/mol, XLogP of 1.72, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide is sourced from PubChem (CID 141410246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).