3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid

C38H48O24 — CID 163182940

About 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid

3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid (PubChem CID 163182940) has the molecular formula C38H48O24 and a molecular weight of 888.78 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid
• PubChem CID: 163182940
• Molecular Formula: C38H48O24
• Molecular Weight: 888.78 g/mol
• Exact Mass: 888.25
• IUPAC Name: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid
• SMILES: COc1cc(C2Oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)CC(=O)O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O
• InChI: InChI=1S/C38H48O24/c1-12-34(62-24(43)9-23(41)42)30(49)33(52)36(56-12)55-11-22-27(46)29(48)32(51)38(61-22)59-20-8-15-16(57-35(20)13-4-18(53-2)25(44)19(5-13)54-3)6-14(40)7-17(15)58-37-31(50)28(47)26(45)21(10-39)60-37/h4-8,12,21-22,26-40,44-52H,9-11H2,1-3H3,(H,41,42)/t12-,21+,22+,26+,27+,28-,29+,30-,31+,32+,33-,34-,35?,36+,37+,38+/m0/s1
• InChIKey: ZVXOZYBERIJSMI-CFJCPIRHSA-N
• XLogP: -3.54
• TPSA: 369.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.78
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid?

The IUPAC name of 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid (CID 163182940) is 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid.

What is the SMILES notation for 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid?

The canonical SMILES for 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid is COc1cc(C2Oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)CC(=O)O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O.

What is the InChIKey of 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid?

The InChIKey is ZVXOZYBERIJSMI-CFJCPIRHSA-N. The full InChI is InChI=1S/C38H48O24/c1-12-34(62-24(43)9-23(41)42)30(49)33(52)36(56-12)55-11-22-27(46)29(48)32(51)38(61-22)59-20-8-15-16(57-35(20)13-4-18(53-2)25(44)19(5-13)54-3)6-14(40)7-17(15)58-37-31(50)28(47)26(45)21(10-39)60-37/h4-8,12,21-22,26-40,44-52H,9-11H2,1-3H3,(H,41,42)/t12-,21+,22+,26+,27+,28-,29+,30-,31+,32+,33-,34-,35?,36+,37+,38+/m0/s1.

What are the key properties of 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid?

3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid has a molecular weight of 888.78 g/mol, XLogP of -3.54, 14 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 163182940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).