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

C32H36O17 — CID 177476939

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

[(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate (PubChem CID 177476939) has the molecular formula C32H36O17 and a molecular weight of 692.62 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate
• PubChem CID: 177476939
• Molecular Formula: C32H36O17
• Molecular Weight: 692.62 g/mol
• Exact Mass: 692.20
• IUPAC Name: [(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate
• SMILES: COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1
• InChI: InChI=1S/C32H36O17/c1-12-22(37)28(44-13(2)34)30(45-14(3)35)32(43-12)49-29-24(39)21-18(36)9-17(46-31-26(41)25(40)23(38)20(11-33)48-31)10-19(21)47-27(29)15-5-7-16(42-4)8-6-15/h5-10,12,20,22-23,25-26,28,30-33,36-38,40-41H,11H2,1-4H3/t12-,20+,22-,23+,25-,26+,28+,30+,31+,32-/m0/s1
• InChIKey: XRKAMJOVGVUBKX-LFXWAKRUSA-N
• XLogP: -0.30
• TPSA: 250.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.62
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate (CID 177476939) is [(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate.

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

The canonical SMILES for [(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate is COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1.

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

The InChIKey is XRKAMJOVGVUBKX-LFXWAKRUSA-N. The full InChI is InChI=1S/C32H36O17/c1-12-22(37)28(44-13(2)34)30(45-14(3)35)32(43-12)49-29-24(39)21-18(36)9-17(46-31-26(41)25(40)23(38)20(11-33)48-31)10-19(21)47-27(29)15-5-7-16(42-4)8-6-15/h5-10,12,20,22-23,25-26,28,30-33,36-38,40-41H,11H2,1-4H3/t12-,20+,22-,23+,25-,26+,28+,30+,31+,32-/m0/s1.

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

[(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate has a molecular weight of 692.62 g/mol, XLogP of -0.30, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate is sourced from PubChem (CID 177476939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).