[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate

C52H62O29 — CID 10748800

About [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate

[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 10748800) has the molecular formula C52H62O29 and a molecular weight of 1151.04 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
• PubChem CID: 10748800
• Molecular Formula: C52H62O29
• Molecular Weight: 1151.04 g/mol
• Exact Mass: 1150.34
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
• SMILES: COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@]3(COC(=O)/C=C/c4ccc(O)c(O)c4)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)c3ccccc3)O[C@@H]2CO)ccc1O
• InChI: InChI=1S/C52H62O29/c1-23(56)71-21-34-38(63)41(66)43(68)50(75-34)77-45-44(76-36(61)15-11-25-9-13-28(58)30(17-25)70-2)33(20-55)74-51(46(45)78-49-42(67)40(65)37(62)31(18-53)73-49)81-52(22-72-35(60)14-10-24-8-12-27(57)29(59)16-24)47(39(64)32(19-54)80-52)79-48(69)26-6-4-3-5-7-26/h3-17,31-34,37-47,49-51,53-55,57-59,62-68H,18-22H2,1-2H3/b14-10+,15-11+/t31-,32-,33-,34-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47+,49+,50+,51-,52+/m1/s1
• InChIKey: KNBFLKQEONPITC-DVQGIONRSA-N
• XLogP: -3.66
• TPSA: 442.03 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.04
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate (CID 10748800) is [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate is COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@]3(COC(=O)/C=C/c4ccc(O)c(O)c4)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)c3ccccc3)O[C@@H]2CO)ccc1O.

What is the InChIKey of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?

The InChIKey is KNBFLKQEONPITC-DVQGIONRSA-N. The full InChI is InChI=1S/C52H62O29/c1-23(56)71-21-34-38(63)41(66)43(68)50(75-34)77-45-44(76-36(61)15-11-25-9-13-28(58)30(17-25)70-2)33(20-55)74-51(46(45)78-49-42(67)40(65)37(62)31(18-53)73-49)81-52(22-72-35(60)14-10-24-8-12-27(57)29(59)16-24)47(39(64)32(19-54)80-52)79-48(69)26-6-4-3-5-7-26/h3-17,31-34,37-47,49-51,53-55,57-59,62-68H,18-22H2,1-2H3/b14-10+,15-11+/t31-,32-,33-,34-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47+,49+,50+,51-,52+/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?

[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 1151.04 g/mol, XLogP of -3.66, 21 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 10748800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).