N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C28H55NO8 — CID 10768639

IUPACN-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCCCCCCCCCCCCCCCCOC[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OC
InChIInChI=1S/C28H55NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-20-23(34-3)21-36-28-25(29-22(2)31)27(33)26(32)24(19-30)37-28/h23-28,30,32-33H,4-21H2,1-3H3,(H,29,31)/t23-,24+,25+,26+,27+,28+/m0/s1
InChIKeyCZKJNGGMTXIHHD-REAMANMYSA-N
MW533.75 g/mol
LogP3.46
Rot. Bonds23

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

N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 10768639) has the molecular formula C28H55NO8 and a molecular weight of 533.75 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID10768639
Molecular FormulaC28H55NO8
Molecular Weight533.75 g/mol
Exact Mass533.39
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCCCCCCCCCCCCCCCCOC[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OC
InChIInChI=1S/C28H55NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-20-23(34-3)21-36-28-25(29-22(2)31)27(33)26(32)24(19-30)37-28/h23-28,30,32-33H,4-21H2,1-3H3,(H,29,31)/t23-,24+,25+,26+,27+,28+/m0/s1
InChIKeyCZKJNGGMTXIHHD-REAMANMYSA-N
XLogP3.46
TPSA126.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.75
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71241838
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 102010240
[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate
CID 102303661
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 163304490
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide
CID 126674682
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2-propoxyethoxy)ethoxy]oxan-3-yl]acetamide
CID 169238857
N-[(2R,3S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 124914572

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 10768639) is N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CCCCCCCCCCCCCCCCOC[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OC.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is CZKJNGGMTXIHHD-REAMANMYSA-N. The full InChI is InChI=1S/C28H55NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-20-23(34-3)21-36-28-25(29-22(2)31)27(33)26(32)24(19-30)37-28/h23-28,30,32-33H,4-21H2,1-3H3,(H,29,31)/t23-,24+,25+,26+,27+,28+/m0/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 533.75 g/mol, XLogP of 3.46, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 10768639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).