2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid

C22H41NO8 — CID 15694038

IUPAC2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid
SMILESCCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1CC(=O)O
InChIInChI=1S/C22H41NO8/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-18(26)23-20-16(13-19(27)28)31-17(14-24)21(29)22(20)30/h15-17,20-22,24-25,29-30H,2-14H2,1H3,(H,23,26)(H,27,28)/t15-,16-,17-,20+,21-,22-/m1/s1
InChIKeyJGEGUIKQWBJQBK-MBSGBTIZSA-N
MW447.57 g/mol
LogP1.10
Rot. Bonds16

About 2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid

2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid (PubChem CID 15694038) has the molecular formula C22H41NO8 and a molecular weight of 447.57 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid
PubChem CID15694038
Molecular FormulaC22H41NO8
Molecular Weight447.57 g/mol
Exact Mass447.28
IUPAC Name2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid
SMILESCCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1CC(=O)O
InChIInChI=1S/C22H41NO8/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-18(26)23-20-16(13-19(27)28)31-17(14-24)21(29)22(20)30/h15-17,20-22,24-25,29-30H,2-14H2,1H3,(H,23,26)(H,27,28)/t15-,16-,17-,20+,21-,22-/m1/s1
InChIKeyJGEGUIKQWBJQBK-MBSGBTIZSA-N
XLogP1.10
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.57
LogP ≤ 51.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-hydroxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanamide
CID 101452624
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
(3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide
CID 70441816
N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]decanamide
CID 155614587
[1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate
CID 25253919
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate
CID 175785558
[(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(phosphonooxymethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 56841121
N-[2-hydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-4-yl]docosanamide
CID 54055972
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one
CID 159949969
21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid
CID 25170811
(3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 38355726

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid (CID 15694038) is 2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid is CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid?
The InChIKey is JGEGUIKQWBJQBK-MBSGBTIZSA-N. The full InChI is InChI=1S/C22H41NO8/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-18(26)23-20-16(13-19(27)28)31-17(14-24)21(29)22(20)30/h15-17,20-22,24-25,29-30H,2-14H2,1H3,(H,23,26)(H,27,28)/t15-,16-,17-,20+,21-,22-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid?
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid has a molecular weight of 447.57 g/mol, XLogP of 1.10, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid is sourced from PubChem (CID 15694038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).