N-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide

C18H35NO4 — CID 58925595

IUPACN-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide
SMILESCCC1O[C@@H](C)C(NC(=O)CCCCCCC(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H35NO4/c1-5-14-17(21)18(22)16(13(4)23-14)19-15(20)11-9-7-6-8-10-12(2)3/h12-14,16-18,21-22H,5-11H2,1-4H3,(H,19,20)/t13-,14?,16?,17-,18+/m0/s1
InChIKeyGZUADDIRTIREOB-KRLXULGHSA-N
MW329.48 g/mol
LogP2.39
Rot. Bonds9

About N-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide

N-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide (PubChem CID 58925595) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is N-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide.

Molecular Properties

Compound NameN-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide
PubChem CID58925595
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC NameN-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide
SMILESCCC1O[C@@H](C)C(NC(=O)CCCCCCC(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H35NO4/c1-5-14-17(21)18(22)16(13(4)23-14)19-15(20)11-9-7-6-8-10-12(2)3/h12-14,16-18,21-22H,5-11H2,1-4H3,(H,19,20)/t13-,14?,16?,17-,18+/m0/s1
InChIKeyGZUADDIRTIREOB-KRLXULGHSA-N
XLogP2.39
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-14-methylpentadecan-2-yl]docosanamide
CID 10371786
Gracilamide B
CID 16059818
N-Octanoylphytosphingosine
CID 11517895
N-dodecanoylphytosphingosine
CID 86289450
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide
CID 73355898
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytricosanamide
CID 11571422
(R)-N-((2S,3S,4R)-3,4-dihydroxy-15-methyl-1-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexadecan-2-yl)-2-hydroxydocosanamide
CID 101698271
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide
CID 162906576
N-(hexadecanoyl)-4R-hydroxypentadecasphinganine
CID 138961635
(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
N-[(2S,3R,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 53382644
N-(tridecanoyl)-4R-hydroxytetradecasphinganine
CID 129885547

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide?
The IUPAC name of N-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide (CID 58925595) is N-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide.
What is the SMILES notation for N-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide?
The canonical SMILES for N-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide is CCC1O[C@@H](C)C(NC(=O)CCCCCCC(C)C)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide?
The InChIKey is GZUADDIRTIREOB-KRLXULGHSA-N. The full InChI is InChI=1S/C18H35NO4/c1-5-14-17(21)18(22)16(13(4)23-14)19-15(20)11-9-7-6-8-10-12(2)3/h12-14,16-18,21-22H,5-11H2,1-4H3,(H,19,20)/t13-,14?,16?,17-,18+/m0/s1.
What are the key properties of N-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide?
N-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide has a molecular weight of 329.48 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,5R)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]-8-methylnonanamide is sourced from PubChem (CID 58925595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).