(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol

C39H50O21 — CID 171933567

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol (PubChem CID 171933567) has the molecular formula C39H50O21 and a molecular weight of 854.81 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol
• PubChem CID: 171933567
• Molecular Formula: C39H50O21
• Molecular Weight: 854.81 g/mol
• Exact Mass: 854.28
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol
• SMILES: Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(C)c1Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(C)c1O
• InChI: InChI=1S/C39H50O21/c1-14-6-17(53-37-33(50)30(47)27(44)23(11-40)58-37)4-5-20(14)56-22-10-19(55-39-35(52)32(49)29(46)25(13-42)60-39)8-16(3)36(22)57-21-9-18(7-15(2)26(21)43)54-38-34(51)31(48)28(45)24(12-41)59-38/h4-10,23-25,27-35,37-52H,11-13H2,1-3H3/t23-,24-,25-,27-,28-,29-,30+,31+,32+,33-,34-,35-,37-,38-,39-/m1/s1
• InChIKey: ZLUHPQJFEYJDBB-IDPOTYSHSA-N
• XLogP: -2.56
• TPSA: 336.83 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.81
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol (CID 171933567) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol is Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(C)c1Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(C)c1O.

What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol?

The InChIKey is ZLUHPQJFEYJDBB-IDPOTYSHSA-N. The full InChI is InChI=1S/C39H50O21/c1-14-6-17(53-37-33(50)30(47)27(44)23(11-40)58-37)4-5-20(14)56-22-10-19(55-39-35(52)32(49)29(46)25(13-42)60-39)8-16(3)36(22)57-21-9-18(7-15(2)26(21)43)54-38-34(51)31(48)28(45)24(12-41)59-38/h4-10,23-25,27-35,37-52H,11-13H2,1-3H3/t23-,24-,25-,27-,28-,29-,30+,31+,32+,33-,34-,35-,37-,38-,39-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol?

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol has a molecular weight of 854.81 g/mol, XLogP of -2.56, 13 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methylphenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 171933567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).