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

C34H40O18 — CID 162841666

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

[(2S,3S,4S,5S,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate (PubChem CID 162841666) has the molecular formula C34H40O18 and a molecular weight of 736.68 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
• PubChem CID: 162841666
• Molecular Formula: C34H40O18
• Molecular Weight: 736.68 g/mol
• Exact Mass: 736.22
• IUPAC Name: [(2S,3S,4S,5S,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)O[C@H]1C
• InChI: InChI=1S/C34H40O18/c1-12-21(38)24(41)26(43)33(46-12)49-17-8-9-18-20(10-17)50-29(15-4-6-16(36)7-5-15)30(22(18)39)52-34-27(44)31(28(13(2)47-34)48-14(3)35)51-32-25(42)23(40)19(37)11-45-32/h4-10,12-13,19,21,23-28,31-34,36-38,40-44H,11H2,1-3H3/t12-,13-,19+,21-,23-,24+,25+,26-,27-,28-,31-,32+,33+,34+/m0/s1
• InChIKey: QAKYXPIDUWKXDF-JXWIOOGNSA-N
• XLogP: -1.39
• TPSA: 273.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.68
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4S,5S,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate (CID 162841666) is [(2S,3S,4S,5S,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate.

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

The canonical SMILES for [(2S,3S,4S,5S,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)O[C@H]1C.

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

The InChIKey is QAKYXPIDUWKXDF-JXWIOOGNSA-N. The full InChI is InChI=1S/C34H40O18/c1-12-21(38)24(41)26(43)33(46-12)49-17-8-9-18-20(10-17)50-29(15-4-6-16(36)7-5-15)30(22(18)39)52-34-27(44)31(28(13(2)47-34)48-14(3)35)51-32-25(42)23(40)19(37)11-45-32/h4-10,12-13,19,21,23-28,31-34,36-38,40-44H,11H2,1-3H3/t12-,13-,19+,21-,23-,24+,25+,26-,27-,28-,31-,32+,33+,34+/m0/s1.

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

[(2S,3S,4S,5S,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 736.68 g/mol, XLogP of -1.39, 8 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 162841666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).