5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide

C20H37NO7 — CID 146232107

IUPAC5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide
SMILESCCCCC[C@@H](NC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)C(C)=O
InChIInChI=1S/C20H37NO7/c1-4-5-6-9-15(14(3)23)21-17(24)10-7-8-11-27-20-13(2)18(25)19(26)16(12-22)28-20/h13,15-16,18-20,22,25-26H,4-12H2,1-3H3,(H,21,24)/t13?,15-,16?,18?,19?,20?/m1/s1
InChIKeyYSXMWVQMPLNDQD-DHBZTJSTSA-N
MW403.52 g/mol
LogP0.90
Rot. Bonds13

About 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide

5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide (PubChem CID 146232107) has the molecular formula C20H37NO7 and a molecular weight of 403.52 g/mol. Its IUPAC name is 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide.

Molecular Properties

Compound Name5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide
PubChem CID146232107
Molecular FormulaC20H37NO7
Molecular Weight403.52 g/mol
Exact Mass403.26
IUPAC Name5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide
SMILESCCCCC[C@@H](NC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)C(C)=O
InChIInChI=1S/C20H37NO7/c1-4-5-6-9-15(14(3)23)21-17(24)10-7-8-11-27-20-13(2)18(25)19(26)16(12-22)28-20/h13,15-16,18-20,22,25-26H,4-12H2,1-3H3,(H,21,24)/t13?,15-,16?,18?,19?,20?/m1/s1
InChIKeyYSXMWVQMPLNDQD-DHBZTJSTSA-N
XLogP0.90
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide with MolForge

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Related Compounds

N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 165015536
N-[(5R)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;tris(N-[6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide)
CID 161194150
N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;N-[(5R)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;N-[6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 159616515
N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 121274349
5-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-[(5R)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6-oxoheptyl]pentanamide
CID 165093923
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide
CID 158665105
N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 122496115
(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide
CID 157057143
(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 161341969
2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 165000939
4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide
CID 130196068
2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide
CID 118054765

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide?
The IUPAC name of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide (CID 146232107) is 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide.
What is the SMILES notation for 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide?
The canonical SMILES for 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide is CCCCC[C@@H](NC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)C(C)=O.
What is the InChIKey of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide?
The InChIKey is YSXMWVQMPLNDQD-DHBZTJSTSA-N. The full InChI is InChI=1S/C20H37NO7/c1-4-5-6-9-15(14(3)23)21-17(24)10-7-8-11-27-20-13(2)18(25)19(26)16(12-22)28-20/h13,15-16,18-20,22,25-26H,4-12H2,1-3H3,(H,21,24)/t13?,15-,16?,18?,19?,20?/m1/s1.
What are the key properties of 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide?
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide has a molecular weight of 403.52 g/mol, XLogP of 0.90, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide is sourced from PubChem (CID 146232107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).