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

C56H70O32 — CID 23304629

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

[(2S,3R,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 23304629) has the molecular formula C56H70O32 and a molecular weight of 1255.14 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate
• PubChem CID: 23304629
• Molecular Formula: C56H70O32
• Molecular Weight: 1255.14 g/mol
• Exact Mass: 1254.39
• IUPAC Name: [(2S,3R,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate
• SMILES: COc1cc(/C=C/C(=O)OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@H]2OC(=O)c2ccccc2)ccc1O
• InChI: InChI=1S/C56H70O32/c1-76-29-17-25(9-14-28(29)63)11-15-35(64)77-23-56(50(39(68)32(20-59)87-56)86-51(75)26-5-3-2-4-6-26)88-55-49(85-53-44(73)41(70)38(67)31(19-58)79-53)48(47(34(22-61)81-55)82-36(65)16-10-24-7-12-27(62)13-8-24)84-54-45(74)42(71)46(33(21-60)80-54)83-52-43(72)40(69)37(66)30(18-57)78-52/h2-17,30-34,37-50,52-55,57-63,66-74H,18-23H2,1H3/b15-11+,16-10+/t30-,31-,32-,33-,34-,37-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,52+,53+,54-,55-,56+/m1/s1
• InChIKey: XKJTWCSAAJKJKE-USOPJPIXSA-N
• XLogP: -6.11
• TPSA: 494.88 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.14
LogP ≤ 5	-6.11
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate (CID 23304629) is [(2S,3R,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate.

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

The canonical SMILES for [(2S,3R,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate is COc1cc(/C=C/C(=O)OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@H]2OC(=O)c2ccccc2)ccc1O.

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

The InChIKey is XKJTWCSAAJKJKE-USOPJPIXSA-N. The full InChI is InChI=1S/C56H70O32/c1-76-29-17-25(9-14-28(29)63)11-15-35(64)77-23-56(50(39(68)32(20-59)87-56)86-51(75)26-5-3-2-4-6-26)88-55-49(85-53-44(73)41(70)38(67)31(19-58)79-53)48(47(34(22-61)81-55)82-36(65)16-10-24-7-12-27(62)13-8-24)84-54-45(74)42(71)46(33(21-60)80-54)83-52-43(72)40(69)37(66)30(18-57)78-52/h2-17,30-34,37-50,52-55,57-63,66-74H,18-23H2,1H3/b15-11+,16-10+/t30-,31-,32-,33-,34-,37-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,52+,53+,54-,55-,56+/m1/s1.

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

[(2S,3R,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 1255.14 g/mol, XLogP of -6.11, 23 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 23304629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).