4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid

C37H44O24 — CID 101243497

About 4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid

4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid (PubChem CID 101243497) has the molecular formula C37H44O24 and a molecular weight of 872.73 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid
• PubChem CID: 101243497
• Molecular Formula: C37H44O24
• Molecular Weight: 872.73 g/mol
• Exact Mass: 872.22
• IUPAC Name: 4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid
• SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](COC(=O)CC(O)C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C37H44O24/c1-11-22(43)26(47)29(50)35(56-11)55-10-19-24(45)28(49)33(61-36-30(51)27(48)23(44)18(58-36)9-54-20(42)8-16(41)34(52)53)37(59-19)60-32-25(46)21-15(40)6-14(39)7-17(21)57-31(32)12-2-4-13(38)5-3-12/h2-7,11,16,18-19,22-24,26-30,33,35-41,43-45,47-51H,8-10H2,1H3,(H,52,53)/t11-,16?,18+,19+,22-,23+,24+,26+,27-,28-,29+,30+,33+,35+,36-,37-/m0/s1
• InChIKey: DYOWATUOYNIMNN-RCPMYHSGSA-N
• XLogP: -4.18
• TPSA: 391.95 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.73
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid?

The IUPAC name of 4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid (CID 101243497) is 4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid is C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](COC(=O)CC(O)C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid?

The InChIKey is DYOWATUOYNIMNN-RCPMYHSGSA-N. The full InChI is InChI=1S/C37H44O24/c1-11-22(43)26(47)29(50)35(56-11)55-10-19-24(45)28(49)33(61-36-30(51)27(48)23(44)18(58-36)9-54-20(42)8-16(41)34(52)53)37(59-19)60-32-25(46)21-15(40)6-14(39)7-17(21)57-31(32)12-2-4-13(38)5-3-12/h2-7,11,16,18-19,22-24,26-30,33,35-41,43-45,47-51H,8-10H2,1H3,(H,52,53)/t11-,16?,18+,19+,22-,23+,24+,26+,27-,28-,29+,30+,33+,35+,36-,37-/m0/s1.

What are the key properties of 4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid?

4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 872.73 g/mol, XLogP of -4.18, 13 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 101243497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).