(2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C35H38O25 — CID 162964517

About (2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162964517) has the molecular formula C35H38O25 and a molecular weight of 858.66 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 162964517
• Molecular Formula: C35H38O25
• Molecular Weight: 858.66 g/mol
• Exact Mass: 858.17
• IUPAC Name: (2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@@H](C(=O)O)[C@H](O[C@H]5O[C@@H](C(=O)O)[C@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5O)C(O)[C@@H]4O)cc3o2)cc(OC)c1O
• InChI: InChI=1S/C35H38O25/c1-52-14-3-8(4-15(53-2)17(14)38)12-7-11(37)16-10(36)5-9(6-13(16)55-12)54-33-23(44)20(41)25(28(59-33)31(48)49)57-35-24(45)21(42)26(29(60-35)32(50)51)56-34-22(43)18(39)19(40)27(58-34)30(46)47/h3-7,18-29,33-36,38-45H,1-2H3,(H,46,47)(H,48,49)(H,50,51)/t18-,19-,20?,21-,22+,23+,24-,25-,26-,27+,28-,29-,33+,34+,35+/m1/s1
• InChIKey: MEHFQEZHPHWLQZ-MDFJZMLBSA-N
• XLogP: -4.01
• TPSA: 398.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.66
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162964517) is (2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@@H](C(=O)O)[C@H](O[C@H]5O[C@@H](C(=O)O)[C@H](O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5O)C(O)[C@@H]4O)cc3o2)cc(OC)c1O.

What is the InChIKey of (2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is MEHFQEZHPHWLQZ-MDFJZMLBSA-N. The full InChI is InChI=1S/C35H38O25/c1-52-14-3-8(4-15(53-2)17(14)38)12-7-11(37)16-10(36)5-9(6-13(16)55-12)54-33-23(44)20(41)25(28(59-33)31(48)49)57-35-24(45)21(42)26(29(60-35)32(50)51)56-34-22(43)18(39)19(40)27(58-34)30(46)47/h3-7,18-29,33-36,38-45H,1-2H3,(H,46,47)(H,48,49)(H,50,51)/t18-,19-,20?,21-,22+,23+,24-,25-,26-,27+,28-,29-,33+,34+,35+/m1/s1.

What are the key properties of (2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 858.66 g/mol, XLogP of -4.01, 12 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162964517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).