(2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol

C33H44O21 — CID 122371972

About (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol

(2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 122371972) has the molecular formula C33H44O21 and a molecular weight of 776.69 g/mol. Its IUPAC name is (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 122371972
• Molecular Formula: C33H44O21
• Molecular Weight: 776.69 g/mol
• Exact Mass: 776.24
• IUPAC Name: (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](Oc4ccc([C@@H]5Oc6cc(O)cc(O)c6C[C@H]5O)cc4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C33H44O21/c34-7-18-21(41)24(44)25(45)31(50-18)53-30-23(43)20(9-36)52-33(27(30)47)54-29-22(42)19(8-35)51-32(26(29)46)49-16-2-1-10(3-14(16)39)28-15(40)6-12-13(38)4-11(37)5-17(12)48-28/h1-5,15,18-47H,6-9H2/t15-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32+,33-/m1/s1
• InChIKey: OBBJPDMNSRFEQF-AFLDRLNQSA-N
• XLogP: -5.33
• TPSA: 347.83 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.69
LogP ≤ 5	-5.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 122371972) is (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol is OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](Oc4ccc([C@@H]5Oc6cc(O)cc(O)c6C[C@H]5O)cc4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is OBBJPDMNSRFEQF-AFLDRLNQSA-N. The full InChI is InChI=1S/C33H44O21/c34-7-18-21(41)24(44)25(45)31(50-18)53-30-23(43)20(9-36)52-33(27(30)47)54-29-22(42)19(8-35)51-32(26(29)46)49-16-2-1-10(3-14(16)39)28-15(40)6-12-13(38)4-11(37)5-17(12)48-28/h1-5,15,18-47H,6-9H2/t15-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32+,33-/m1/s1.

What are the key properties of (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol?

(2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 776.69 g/mol, XLogP of -5.33, 10 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 122371972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).