[(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate

C20H34O16 — CID 91857947

IUPAC[(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)O[C@@H](C)[C@H](O)[C@H]1O
InChIInChI=1S/C20H34O16/c1-5-9(23)12(26)17(33-6(2)22)20(32-5)36-16-7(3-21)35-19(15(29)13(16)27)31-4-8-10(24)11(25)14(28)18(30)34-8/h5,7-21,23-30H,3-4H2,1-2H3/t5-,7+,8+,9-,10+,11-,12+,13+,14+,15+,16+,17+,18+,19+,20-/m0/s1
InChIKeyWHNVUPPATVODED-NWHADABKSA-N
MW530.48 g/mol
LogP-5.97
Rot. Bonds7

About [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate

[(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate (PubChem CID 91857947) has the molecular formula C20H34O16 and a molecular weight of 530.48 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
PubChem CID91857947
Molecular FormulaC20H34O16
Molecular Weight530.48 g/mol
Exact Mass530.18
IUPAC Name[(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)O[C@@H](C)[C@H](O)[C@H]1O
InChIInChI=1S/C20H34O16/c1-5-9(23)12(26)17(33-6(2)22)20(32-5)36-16-7(3-21)35-19(15(29)13(16)27)31-4-8-10(24)11(25)14(28)18(30)34-8/h5,7-21,23-30H,3-4H2,1-2H3/t5-,7+,8+,9-,10+,11-,12+,13+,14+,15+,16+,17+,18+,19+,20-/m0/s1
InChIKeyWHNVUPPATVODED-NWHADABKSA-N
XLogP-5.97
TPSA254.52 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 5-5.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,4S,5S)-4,5-dihydroxy-2-[[(3S,4S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 156595905
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
CID 91850879
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide
CID 25061694
(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91860000
[(2R,4R,5S)-2-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 71217101
N-[(3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]acetamide
CID 91846061
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 91855926
[(2R,3S,4S,5R,6S)-4-acetyloxy-6-[(2R,3R,4S,5R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxy-3-hydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91856725
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 54429868
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 146015502
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91848136
N-[6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[[3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 162955275

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate (CID 91857947) is [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)O[C@@H](C)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate?
The InChIKey is WHNVUPPATVODED-NWHADABKSA-N. The full InChI is InChI=1S/C20H34O16/c1-5-9(23)12(26)17(33-6(2)22)20(32-5)36-16-7(3-21)35-19(15(29)13(16)27)31-4-8-10(24)11(25)14(28)18(30)34-8/h5,7-21,23-30H,3-4H2,1-2H3/t5-,7+,8+,9-,10+,11-,12+,13+,14+,15+,16+,17+,18+,19+,20-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate?
[(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate has a molecular weight of 530.48 g/mol, XLogP of -5.97, 7 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 91857947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).