N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide

C17H29NO9 — CID 99957977

IUPACN-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
SMILESC#CCOCCOCCOCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C17H29NO9/c1-3-4-23-5-6-24-7-8-25-9-10-26-17-14(18-12(2)20)16(22)15(21)13(11-19)27-17/h1,13-17,19,21-22H,4-11H2,2H3,(H,18,20)/t13-,14-,15+,16+,17+/m1/s1
InChIKeyNKSPHILIVROOQP-NRKLIOEPSA-N
MW391.42 g/mol
LogP-2.37
Rot. Bonds13

About N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide

N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide (PubChem CID 99957977) has the molecular formula C17H29NO9 and a molecular weight of 391.42 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
PubChem CID99957977
Molecular FormulaC17H29NO9
Molecular Weight391.42 g/mol
Exact Mass391.18
IUPAC NameN-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
SMILESC#CCOCCOCCOCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C17H29NO9/c1-3-4-23-5-6-24-7-8-25-9-10-26-17-14(18-12(2)20)16(22)15(21)13(11-19)27-17/h1,13-17,19,21-22H,4-11H2,2H3,(H,18,20)/t13-,14-,15+,16+,17+/m1/s1
InChIKeyNKSPHILIVROOQP-NRKLIOEPSA-N
XLogP-2.37
TPSA135.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 5-2.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-ynoxyoxan-3-yl]acetamide
CID 58177663
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-[(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-[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-[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-[(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
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide?
The IUPAC name of 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) is N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide is C#CCOCCOCCOCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide?
The InChIKey is NKSPHILIVROOQP-NRKLIOEPSA-N. The full InChI is InChI=1S/C17H29NO9/c1-3-4-23-5-6-24-7-8-25-9-10-26-17-14(18-12(2)20)16(22)15(21)13(11-19)27-17/h1,13-17,19,21-22H,4-11H2,2H3,(H,18,20)/t13-,14-,15+,16+,17+/m1/s1.
What are the key properties of N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide?
N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide has a molecular weight of 391.42 g/mol, XLogP of -2.37, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 99957977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).