N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide

C34H64N2O11 — CID 58091645

IUPACN-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC1[C@H](O[C@H]2C(CO)OC(O)C(NC(C)=O)[C@H]2OCC)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C34H64N2O11/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(40)36-27-30(42)29(41)24(21-37)46-34(27)47-31-25(22-38)45-33(43)28(35-23(3)39)32(31)44-5-2/h24-25,27-34,37-38,41-43H,4-22H2,1-3H3,(H,35,39)(H,36,40)/t24?,25?,27?,28?,29-,30+,31-,32+,33?,34-/m0/s1
InChIKeyAZJUMGMDDQGPRP-WNZJRHGQSA-N
MW676.89 g/mol
LogP2.18
Rot. Bonds24

About N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide

N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide (PubChem CID 58091645) has the molecular formula C34H64N2O11 and a molecular weight of 676.89 g/mol. Its IUPAC name is N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide.

Molecular Properties

Compound NameN-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide
PubChem CID58091645
Molecular FormulaC34H64N2O11
Molecular Weight676.89 g/mol
Exact Mass676.45
IUPAC NameN-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC1[C@H](O[C@H]2C(CO)OC(O)C(NC(C)=O)[C@H]2OCC)OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C34H64N2O11/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(40)36-27-30(42)29(41)24(21-37)46-34(27)47-31-25(22-38)45-33(43)28(35-23(3)39)32(31)44-5-2/h24-25,27-34,37-38,41-43H,4-22H2,1-3H3,(H,35,39)(H,36,40)/t24?,25?,27?,28?,29-,30+,31-,32+,33?,34-/m0/s1
InChIKeyAZJUMGMDDQGPRP-WNZJRHGQSA-N
XLogP2.18
TPSA196.27 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.89
LogP ≤ 52.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide with MolForge

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Related Compounds

(E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide
CID 155646108
[(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 153305703
[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 58538024
[5-acetamido-3-[3-acetamido-5-[3-acetamido-5-[3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 130314709
[(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-octadec-9-enoyl]amino]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 50925129
(Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide
CID 118477653
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
(Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide
CID 165377986
(Z)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-2-[[(2R,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-11-enamide
CID 102425932
N-[(2R,3R,4R,5S,6R)-5-[(2R,3S,4S,5R,6S)-3-acetamido-5-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163040497
N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91972062
N-[(2S,3S,4S,5S,6S)-5-[(2R,3S,4S,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 46936918

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide?
The IUPAC name of N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide (CID 58091645) is N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide.
What is the SMILES notation for N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide?
The canonical SMILES for N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC1[C@H](O[C@H]2C(CO)OC(O)C(NC(C)=O)[C@H]2OCC)OC(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide?
The InChIKey is AZJUMGMDDQGPRP-WNZJRHGQSA-N. The full InChI is InChI=1S/C34H64N2O11/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(40)36-27-30(42)29(41)24(21-37)46-34(27)47-31-25(22-38)45-33(43)28(35-23(3)39)32(31)44-5-2/h24-25,27-34,37-38,41-43H,4-22H2,1-3H3,(H,35,39)(H,36,40)/t24?,25?,27?,28?,29-,30+,31-,32+,33?,34-/m0/s1.
What are the key properties of N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide?
N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide has a molecular weight of 676.89 g/mol, XLogP of 2.18, 24 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,5R)-2-[(3R,4R)-5-acetamido-4-ethoxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadecanamide is sourced from PubChem (CID 58091645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).