(2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C28H57NO8 — CID 93061973

IUPAC(2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H](N)[C@H](O)CCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H57NO8/c1-20(29)22(31)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(32)21(2)36-28-27(35)26(34)25(33)24(19-30)37-28/h20-28,30-35H,3-19,29H2,1-2H3/t20-,21+,22+,23-,24-,25+,26+,27+,28-/m0/s1
InChIKeyFZSYYVOKNJZJTF-PMUXCYOOSA-N
MW535.76 g/mol
LogP2.50
Rot. Bonds22

About (2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 93061973) has the molecular formula C28H57NO8 and a molecular weight of 535.76 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID93061973
Molecular FormulaC28H57NO8
Molecular Weight535.76 g/mol
Exact Mass535.41
IUPAC Name(2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H](N)[C@H](O)CCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H57NO8/c1-20(29)22(31)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(32)21(2)36-28-27(35)26(34)25(33)24(19-30)37-28/h20-28,30-35H,3-19,29H2,1-2H3/t20-,21+,22+,23-,24-,25+,26+,27+,28-/m0/s1
InChIKeyFZSYYVOKNJZJTF-PMUXCYOOSA-N
XLogP2.50
TPSA165.86 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.76
LogP ≤ 52.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,27R,28R)-2,28-diamino-3-hydroxy-27-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-12-one
CID 24763569
2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123185518
(3R,4S,5S,6R)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54138308
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-nonan-2-yloxyoxane-3,4,5-triol
CID 20813434
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384
(2S,3R,4S,5R,6R)-2-[(2S,3R)-2-amino-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10837823
(2S,3R)-2-amino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 50987407
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118118080

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 93061973) is (2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](N)[C@H](O)CCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FZSYYVOKNJZJTF-PMUXCYOOSA-N. The full InChI is InChI=1S/C28H57NO8/c1-20(29)22(31)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(32)21(2)36-28-27(35)26(34)25(33)24(19-30)37-28/h20-28,30-35H,3-19,29H2,1-2H3/t20-,21+,22+,23-,24-,25+,26+,27+,28-/m0/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 535.76 g/mol, XLogP of 2.50, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-[(2R,3S,20R,21S)-21-amino-3,20-dihydroxydocosan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 93061973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).