(2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol

C21H38O14 — CID 157278759

IUPAC(2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
SMILESCO[C@@H]1C(O)[C@H](O[C@@H]2C(O)[C@@H](OC3[C@H]([C@H](O)CO)O[C@H](C)[C@H]3C)OC(CO)[C@@H]2O)OC(CO)[C@@H]1O
InChIInChI=1S/C21H38O14/c1-7-8(2)31-17(9(25)4-22)16(7)34-21-15(29)19(13(27)11(6-24)33-21)35-20-14(28)18(30-3)12(26)10(5-23)32-20/h7-29H,4-6H2,1-3H3/t7-,8-,9-,10?,11?,12+,13+,14?,15?,16?,17+,18+,19+,20+,21-/m1/s1
InChIKeyAZKJKZKMHIHALI-HBYUEOEGSA-N
MW514.52 g/mol
LogP-4.57
Rot. Bonds9

About (2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol

(2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol (PubChem CID 157278759) has the molecular formula C21H38O14 and a molecular weight of 514.52 g/mol. Its IUPAC name is (2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol.

Molecular Properties

Compound Name(2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
PubChem CID157278759
Molecular FormulaC21H38O14
Molecular Weight514.52 g/mol
Exact Mass514.23
IUPAC Name(2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
SMILESCO[C@@H]1C(O)[C@H](O[C@@H]2C(O)[C@@H](OC3[C@H]([C@H](O)CO)O[C@H](C)[C@H]3C)OC(CO)[C@@H]2O)OC(CO)[C@@H]1O
InChIInChI=1S/C21H38O14/c1-7-8(2)31-17(9(25)4-22)16(7)34-21-15(29)19(13(27)11(6-24)33-21)35-20-14(28)18(30-3)12(26)10(5-23)32-20/h7-29H,4-6H2,1-3H3/t7-,8-,9-,10?,11?,12+,13+,14?,15?,16?,17+,18+,19+,20+,21-/m1/s1
InChIKeyAZKJKZKMHIHALI-HBYUEOEGSA-N
XLogP-4.57
TPSA217.22 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 5-4.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R,6R)-4-[(2R,3S,4R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 174061562
4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 59916946
(2S,3S,4S,5R,6R)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 11466233
(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 56611045
(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,5-diol
CID 132568105
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 101072516
(2R,4S,5R)-2-[(3S,4R,6S)-4-[(2S,3S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-[(2R,4R,5S)-4-[(2S,3S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 157456974
(2S,3S,5S)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 90346392
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134402876
(2R,4S,5R)-2-[(3S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162453128
methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 11203045
(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-methoxyoxolane-2,3-diol
CID 102594814

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol?
The IUPAC name of (2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol (CID 157278759) is (2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol.
What is the SMILES notation for (2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol?
The canonical SMILES for (2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol is CO[C@@H]1C(O)[C@H](O[C@@H]2C(O)[C@@H](OC3[C@H]([C@H](O)CO)O[C@H](C)[C@H]3C)OC(CO)[C@@H]2O)OC(CO)[C@@H]1O.
What is the InChIKey of (2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol?
The InChIKey is AZKJKZKMHIHALI-HBYUEOEGSA-N. The full InChI is InChI=1S/C21H38O14/c1-7-8(2)31-17(9(25)4-22)16(7)34-21-15(29)19(13(27)11(6-24)33-21)35-20-14(28)18(30-3)12(26)10(5-23)32-20/h7-29H,4-6H2,1-3H3/t7-,8-,9-,10?,11?,12+,13+,14?,15?,16?,17+,18+,19+,20+,21-/m1/s1.
What are the key properties of (2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol?
(2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol has a molecular weight of 514.52 g/mol, XLogP of -4.57, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dimethyloxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol is sourced from PubChem (CID 157278759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).