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

C53H64O29 — CID 162889637

About [(2S,3R,4R,5R)-2-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-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,3S,4R,5S,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-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 162889637) has the molecular formula C53H64O29 and a molecular weight of 1165.07 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-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,3S,4R,5S,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-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: 162889637
• Molecular Formula: C53H64O29
• Molecular Weight: 1165.07 g/mol
• Exact Mass: 1164.35
• IUPAC Name: [(2S,3R,4R,5R)-2-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-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](COC(C)=O)[C@H](OC(=O)/C=C/c4ccc(O)c(OC)c4)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[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/C53H64O29/c1-24(57)72-22-35-45(77-37(61)16-12-26-10-14-29(59)31(18-26)71-3)46(78-50-43(67)41(65)38(62)32(19-54)74-50)47(79-51-44(68)42(66)39(63)33(20-55)75-51)52(76-35)82-53(23-73-36(60)15-11-25-9-13-28(58)30(17-25)70-2)48(40(64)34(21-56)81-53)80-49(69)27-7-5-4-6-8-27/h4-18,32-35,38-48,50-52,54-56,58-59,62-68H,19-23H2,1-3H3/b15-11+,16-12+/t32-,33-,34+,35+,38+,39-,40+,41-,42-,43-,44-,45-,46+,47-,48+,50-,51-,52+,53-/m0/s1
• InChIKey: PCSSAXAXMOBEOT-COBOCCEUSA-N
• XLogP: -3.35
• TPSA: 431.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.07
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

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,3S,4R,5S,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-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,3S,4R,5S,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-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 162889637) is [(2S,3R,4R,5R)-2-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-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,3S,4R,5S,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-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,3S,4R,5S,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-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](COC(C)=O)[C@H](OC(=O)/C=C/c4ccc(O)c(OC)c4)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[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,3S,4R,5S,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-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 PCSSAXAXMOBEOT-COBOCCEUSA-N. The full InChI is InChI=1S/C53H64O29/c1-24(57)72-22-35-45(77-37(61)16-12-26-10-14-29(59)31(18-26)71-3)46(78-50-43(67)41(65)38(62)32(19-54)74-50)47(79-51-44(68)42(66)39(63)33(20-55)75-51)52(76-35)82-53(23-73-36(60)15-11-25-9-13-28(58)30(17-25)70-2)48(40(64)34(21-56)81-53)80-49(69)27-7-5-4-6-8-27/h4-18,32-35,38-48,50-52,54-56,58-59,62-68H,19-23H2,1-3H3/b15-11+,16-12+/t32-,33-,34+,35+,38+,39-,40+,41-,42-,43-,44-,45-,46+,47-,48+,50-,51-,52+,53-/m0/s1.

What are the key properties of [(2S,3R,4R,5R)-2-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-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,3S,4R,5S,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-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 1165.07 g/mol, XLogP of -3.35, 22 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-2-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R,6S)-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 162889637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).