3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C40H52O18 — CID 163166849

About 3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 163166849) has the molecular formula C40H52O18 and a molecular weight of 820.84 g/mol. Its IUPAC name is 3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 163166849
• Molecular Formula: C40H52O18
• Molecular Weight: 820.84 g/mol
• Exact Mass: 820.32
• IUPAC Name: 3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: CCc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C40H52O18/c1-6-18-8-10-19(11-9-18)34-36(57-40-37(31(49)26(44)17(5)53-40)58-38-32(50)29(47)25(43)16(4)52-38)28(46)24-21(42)13-22(20(35(24)56-34)12-7-15(2)3)54-39-33(51)30(48)27(45)23(14-41)55-39/h7-11,13,16-17,23,25-27,29-33,37-45,47-51H,6,12,14H2,1-5H3/t16-,17-,23-,25-,26-,27-,29-,30?,31-,32+,33-,37+,38+,39-,40+/m1/s1
• InChIKey: TVBLXSZZATUECR-WAGSHECESA-N
• XLogP: -0.53
• TPSA: 287.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.84
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The IUPAC name of 3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 163166849) is 3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is CCc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1.

What is the InChIKey of 3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The InChIKey is TVBLXSZZATUECR-WAGSHECESA-N. The full InChI is InChI=1S/C40H52O18/c1-6-18-8-10-19(11-9-18)34-36(57-40-37(31(49)26(44)17(5)53-40)58-38-32(50)29(47)25(43)16(4)52-38)28(46)24-21(42)13-22(20(35(24)56-34)12-7-15(2)3)54-39-33(51)30(48)27(45)23(14-41)55-39/h7-11,13,16-17,23,25-27,29-33,37-45,47-51H,6,12,14H2,1-5H3/t16-,17-,23-,25-,26-,27-,29-,30?,31-,32+,33-,37+,38+,39-,40+/m1/s1.

What are the key properties of 3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 820.84 g/mol, XLogP of -0.53, 11 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-ethylphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 163166849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).