(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid

C36H44O23 — CID 118753208

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid (PubChem CID 118753208) has the molecular formula C36H44O23 and a molecular weight of 844.72 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid
• PubChem CID: 118753208
• Molecular Formula: C36H44O23
• Molecular Weight: 844.72 g/mol
• Exact Mass: 844.23
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid
• SMILES: COc1ccc(-c2oc3cc(OCCO)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C36H44O23/c1-11-20(39)23(42)27(46)34(54-11)53-10-18-21(40)24(43)28(47)36(57-18)58-31-22(41)19-14(38)8-13(52-6-5-37)9-17(19)55-30(31)12-3-4-15(51-2)16(7-12)56-35-29(48)25(44)26(45)32(59-35)33(49)50/h3-4,7-9,11,18,20-21,23-29,32,34-40,42-48H,5-6,10H2,1-2H3,(H,49,50)/t11-,18+,20-,21+,23+,24-,25-,26-,27+,28+,29+,32-,34+,35+,36-/m0/s1
• InChIKey: RZJFQSHKRKMXIE-DGHKUZIUSA-N
• XLogP: -4.15
• TPSA: 363.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.72
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid (CID 118753208) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid is COc1ccc(-c2oc3cc(OCCO)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid?

The InChIKey is RZJFQSHKRKMXIE-DGHKUZIUSA-N. The full InChI is InChI=1S/C36H44O23/c1-11-20(39)23(42)27(46)34(54-11)53-10-18-21(40)24(43)28(47)36(57-18)58-31-22(41)19-14(38)8-13(52-6-5-37)9-17(19)55-30(31)12-3-4-15(51-2)16(7-12)56-35-29(48)25(44)26(45)32(59-35)33(49)50/h3-4,7-9,11,18,20-21,23-29,32,34-40,42-48H,5-6,10H2,1-2H3,(H,49,50)/t11-,18+,20-,21+,23+,24-,25-,26-,27+,28+,29+,32-,34+,35+,36-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid has a molecular weight of 844.72 g/mol, XLogP of -4.15, 13 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[5-hydroxy-7-(2-hydroxyethoxy)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]-2-methoxyphenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 118753208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).