[(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

C35H42O20 — CID 122397442

About [(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

[(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate (PubChem CID 122397442) has the molecular formula C35H42O20 and a molecular weight of 782.70 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
• PubChem CID: 122397442
• Molecular Formula: C35H42O20
• Molecular Weight: 782.70 g/mol
• Exact Mass: 782.23
• IUPAC Name: [(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)C(O)[C@H]4O)cc(O)c3c2=O)O[C@H]1C
• InChI: InChI=1S/C35H42O20/c1-11-21(40)24(43)26(45)33(48-11)51-16-8-17(39)20-18(9-16)52-30(14-4-6-15(38)7-5-14)31(23(20)42)54-35-32(28(47)29(12(2)49-35)50-13(3)37)55-34-27(46)25(44)22(41)19(10-36)53-34/h4-9,11-12,19,21-22,24-29,32-36,38-41,43-47H,10H2,1-3H3/t11-,12-,19+,21-,22-,24?,25-,26+,27+,28+,29-,32+,33-,34-,35-/m0/s1
• InChIKey: WMLCDZFVYSURKY-ZWSPHKLQSA-N
• XLogP: -2.32
• TPSA: 314.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.70
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate (CID 122397442) is [(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)C(O)[C@H]4O)cc(O)c3c2=O)O[C@H]1C.

What is the InChIKey of [(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

The InChIKey is WMLCDZFVYSURKY-ZWSPHKLQSA-N. The full InChI is InChI=1S/C35H42O20/c1-11-21(40)24(43)26(45)33(48-11)51-16-8-17(39)20-18(9-16)52-30(14-4-6-15(38)7-5-14)31(23(20)42)54-35-32(28(47)29(12(2)49-35)50-13(3)37)55-34-27(46)25(44)22(41)19(10-36)53-34/h4-9,11-12,19,21-22,24-29,32-36,38-41,43-47H,10H2,1-3H3/t11-,12-,19+,21-,22-,24?,25-,26+,27+,28+,29-,32+,33-,34-,35-/m0/s1.

What are the key properties of [(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate?

[(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 782.70 g/mol, XLogP of -2.32, 9 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 122397442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).