[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate

C22H41NO8 — CID 175785558

IUPAC[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate
SMILESCCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O
InChIInChI=1S/C22H41NO8/c1-3-4-5-6-7-8-9-10-11-12-16(26)13-18(27)31-21-19(23-15(2)25)22(29)30-17(14-24)20(21)28/h16-17,19-22,24,26,28-29H,3-14H2,1-2H3,(H,23,25)/t16?,17-,19-,20-,21-,22?/m1/s1
InChIKeyGYOZIOZLIBBPGF-PFHGKZMDSA-N
MW447.57 g/mol
LogP1.15
Rot. Bonds15

About [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate

[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate (PubChem CID 175785558) has the molecular formula C22H41NO8 and a molecular weight of 447.57 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate
PubChem CID175785558
Molecular FormulaC22H41NO8
Molecular Weight447.57 g/mol
Exact Mass447.28
IUPAC Name[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate
SMILESCCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O
InChIInChI=1S/C22H41NO8/c1-3-4-5-6-7-8-9-10-11-12-16(26)13-18(27)31-21-19(23-15(2)25)22(29)30-17(14-24)20(21)28/h16-17,19-22,24,26,28-29H,3-14H2,1-2H3,(H,23,25)/t16?,17-,19-,20-,21-,22?/m1/s1
InChIKeyGYOZIOZLIBBPGF-PFHGKZMDSA-N
XLogP1.15
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 40592500
[(2R,3S,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 95304130
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylpentadecanoate
CID 18650157
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate
CID 10463436
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate
CID 18650155
[(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate
CID 10418767
2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid
CID 71454540
N-[(3R)-2,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl]acetamide
CID 174192360
[(3R)-1-[[(2S,3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 156615598
[(3S,5S)-2-[[(2R,3S,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
CID 126537117
[(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 56626638
2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyprop-2-enoic acid
CID 157320581

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate?
The IUPAC name of [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate (CID 175785558) is [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate.
What is the SMILES notation for [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate?
The canonical SMILES for [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate is CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O.
What is the InChIKey of [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate?
The InChIKey is GYOZIOZLIBBPGF-PFHGKZMDSA-N. The full InChI is InChI=1S/C22H41NO8/c1-3-4-5-6-7-8-9-10-11-12-16(26)13-18(27)31-21-19(23-15(2)25)22(29)30-17(14-24)20(21)28/h16-17,19-22,24,26,28-29H,3-14H2,1-2H3,(H,23,25)/t16?,17-,19-,20-,21-,22?/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate?
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate has a molecular weight of 447.57 g/mol, XLogP of 1.15, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate is sourced from PubChem (CID 175785558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).