(2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C18H33NO14 — CID 146672255

IUPAC(2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](N)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H33NO14/c1-4-8(22)10(24)12(26)17(29-4)32-14-6(3-21)30-16(28)7(19)15(14)33-18-13(27)11(25)9(23)5(2-20)31-18/h4-18,20-28H,2-3,19H2,1H3/t4-,5+,6+,7-,8+,9-,10+,11-,12-,13+,14+,15+,16+,17-,18-/m0/s1
InChIKeyNOHLMWFBOGHBHX-RDVQERCISA-N
MW487.46 g/mol
LogP-6.58
Rot. Bonds6

About (2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 146672255) has the molecular formula C18H33NO14 and a molecular weight of 487.46 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID146672255
Molecular FormulaC18H33NO14
Molecular Weight487.46 g/mol
Exact Mass487.19
IUPAC Name(2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](N)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H33NO14/c1-4-8(22)10(24)12(26)17(29-4)32-14-6(3-21)30-16(28)7(19)15(14)33-18-13(27)11(25)9(23)5(2-20)31-18/h4-18,20-28H,2-3,19H2,1H3/t4-,5+,6+,7-,8+,9-,10+,11-,12-,13+,14+,15+,16+,17-,18-/m0/s1
InChIKeyNOHLMWFBOGHBHX-RDVQERCISA-N
XLogP-6.58
TPSA254.24 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500487.46
LogP ≤ 5-6.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze (2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91855964
(2R,3S,4R,5S,6S)-2-[(3R,4R,5S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91855531
(2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91861894
(2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91862364
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91854763
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91852028
(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 146017568
(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 101260567
(2S,4S,5S)-2-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 171601689
(3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91861744
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91851174
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91859670

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 146672255) is (2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](N)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is NOHLMWFBOGHBHX-RDVQERCISA-N. The full InChI is InChI=1S/C18H33NO14/c1-4-8(22)10(24)12(26)17(29-4)32-14-6(3-21)30-16(28)7(19)15(14)33-18-13(27)11(25)9(23)5(2-20)31-18/h4-18,20-28H,2-3,19H2,1H3/t4-,5+,6+,7-,8+,9-,10+,11-,12-,13+,14+,15+,16+,17-,18-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 487.46 g/mol, XLogP of -6.58, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 146672255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).