N-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide

C18H35NO9 — CID 162711179

IUPACN-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(OCCOCCOCCOCCC(C)C)O[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H35NO9/c1-12(2)4-5-24-6-7-25-8-9-26-10-11-27-18-14(19-13(3)20)15(21)16(22)17(23)28-18/h12,14-18,21-23H,4-11H2,1-3H3,(H,19,20)/t14-,15-,16-,17+,18?/m1/s1
InChIKeyXOJRBGDQIYDMER-VQVIJEGRSA-N
MW409.48 g/mol
LogP-1.00
Rot. Bonds14

About N-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide

N-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide (PubChem CID 162711179) has the molecular formula C18H35NO9 and a molecular weight of 409.48 g/mol. Its IUPAC name is N-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
PubChem CID162711179
Molecular FormulaC18H35NO9
Molecular Weight409.48 g/mol
Exact Mass409.23
IUPAC NameN-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(OCCOCCOCCOCCC(C)C)O[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H35NO9/c1-12(2)4-5-24-6-7-25-8-9-26-10-11-27-18-14(19-13(3)20)15(21)16(22)17(23)28-18/h12,14-18,21-23H,4-11H2,1-3H3,(H,19,20)/t14-,15-,16-,17+,18?/m1/s1
InChIKeyXOJRBGDQIYDMER-VQVIJEGRSA-N
XLogP-1.00
TPSA135.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]acetamide
CID 7154571
N-[2-[2-[2-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 76649211
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2-propoxyethoxy)ethoxy]oxan-3-yl]acetamide
CID 169238857
N-[(3R,4R,5S,6R)-2-(2-ethoxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174993947
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
CID 129107592
N-[(2R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 156737513
N-[2-[2-[2-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123986037
3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid
CID 99719003
N-[(3S,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153461722
N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
CID 99957977
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
CID 125033053
N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[2-[2-[2-(10-sulfanyldecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
CID 88559411

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide (CID 162711179) is N-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide is CC(=O)N[C@H]1C(OCCOCCOCCOCCC(C)C)O[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide?
The InChIKey is XOJRBGDQIYDMER-VQVIJEGRSA-N. The full InChI is InChI=1S/C18H35NO9/c1-12(2)4-5-24-6-7-25-8-9-26-10-11-27-18-14(19-13(3)20)15(21)16(22)17(23)28-18/h12,14-18,21-23H,4-11H2,1-3H3,(H,19,20)/t14-,15-,16-,17+,18?/m1/s1.
What are the key properties of N-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide?
N-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide has a molecular weight of 409.48 g/mol, XLogP of -1.00, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5R,6S)-4,5,6-trihydroxy-2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 162711179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).