N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide

C17H33NO9 — CID 90899203

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](CO[C@H]1OC(CO)[C@H](O)[C@@H](O)C1O)[C@H](O)[C@H](O)CC(C)C
InChIInChI=1S/C17H33NO9/c1-4-12(21)18-9(13(22)10(20)5-8(2)3)7-26-17-16(25)15(24)14(23)11(6-19)27-17/h8-11,13-17,19-20,22-25H,4-7H2,1-3H3,(H,18,21)/t9-,10+,11?,13-,14-,15+,16?,17-/m0/s1
InChIKeyNJAGAXNREZOFKW-KTYVWDBXSA-N
MW395.45 g/mol
LogP-2.53
Rot. Bonds10

About N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide

N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide (PubChem CID 90899203) has the molecular formula C17H33NO9 and a molecular weight of 395.45 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide
PubChem CID90899203
Molecular FormulaC17H33NO9
Molecular Weight395.45 g/mol
Exact Mass395.22
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](CO[C@H]1OC(CO)[C@H](O)[C@@H](O)C1O)[C@H](O)[C@H](O)CC(C)C
InChIInChI=1S/C17H33NO9/c1-4-12(21)18-9(13(22)10(20)5-8(2)3)7-26-17-16(25)15(24)14(23)11(6-19)27-17/h8-11,13-17,19-20,22-25H,4-7H2,1-3H3,(H,18,21)/t9-,10+,11?,13-,14-,15+,16?,17-/m0/s1
InChIKeyNJAGAXNREZOFKW-KTYVWDBXSA-N
XLogP-2.53
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 5-2.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide with MolForge

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Related Compounds

(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-2-hydroxypropanamide
CID 91511264
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
CID 70987444
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-4-en-2-yl]propanamide
CID 71095781
N-[(2R,3S,4S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
CID 58619337
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]pentacosanamide
CID 58609659
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexacosanamide
CID 164796599
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]hexacosanamide
CID 56615789
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]octacosanamide
CID 129160796
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]tetracosanamide
CID 74391743
N-[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octadecanamide
CID 175230606
N-[(2R,3R)-3,4-dihydroxy-1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide
CID 174029271
N-[(3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
CID 90977498

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide (CID 90899203) is N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide is CCC(=O)N[C@@H](CO[C@H]1OC(CO)[C@H](O)[C@@H](O)C1O)[C@H](O)[C@H](O)CC(C)C.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide?
The InChIKey is NJAGAXNREZOFKW-KTYVWDBXSA-N. The full InChI is InChI=1S/C17H33NO9/c1-4-12(21)18-9(13(22)10(20)5-8(2)3)7-26-17-16(25)15(24)14(23)11(6-19)27-17/h8-11,13-17,19-20,22-25H,4-7H2,1-3H3,(H,18,21)/t9-,10+,11?,13-,14-,15+,16?,17-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide has a molecular weight of 395.45 g/mol, XLogP of -2.53, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-6-methyl-1-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]propanamide is sourced from PubChem (CID 90899203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).