[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

C48H58O28 — CID 163172347

About [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (PubChem CID 163172347) has the molecular formula C48H58O28 and a molecular weight of 1082.96 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• PubChem CID: 163172347
• Molecular Formula: C48H58O28
• Molecular Weight: 1082.96 g/mol
• Exact Mass: 1082.31
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=Cc4c(cc(O)cc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)OC3c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C48H58O28/c1-16-43(76-30(54)7-4-17-2-5-20(6-3-17)69-46-39(63)35(59)32(56)27(13-49)73-46)38(62)42(66)45(68-16)67-15-29-34(58)37(61)41(65)48(75-29)72-26-12-21-24(70-44(26)18-8-22(52)31(55)23(53)9-18)10-19(51)11-25(21)71-47-40(64)36(60)33(57)28(14-50)74-47/h2-12,16,27-29,32-53,55-66H,13-15H2,1H3/b7-4+/t16-,27-,28+,29+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41+,42-,43-,44?,45+,46+,47+,48+/m0/s1
• InChIKey: VVVMYNBYYBEXJM-JVMUUROCSA-N
• XLogP: -4.73
• TPSA: 453.28 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.96
LogP ≤ 5	-4.73
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', '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,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (CID 163172347) is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=Cc4c(cc(O)cc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)OC3c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The InChIKey is VVVMYNBYYBEXJM-JVMUUROCSA-N. The full InChI is InChI=1S/C48H58O28/c1-16-43(76-30(54)7-4-17-2-5-20(6-3-17)69-46-39(63)35(59)32(56)27(13-49)73-46)38(62)42(66)45(68-16)67-15-29-34(58)37(61)41(65)48(75-29)72-26-12-21-24(70-44(26)18-8-22(52)31(55)23(53)9-18)10-19(51)11-25(21)71-47-40(64)36(60)33(57)28(14-50)74-47/h2-12,16,27-29,32-53,55-66H,13-15H2,1H3/b7-4+/t16-,27-,28+,29+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41+,42-,43-,44?,45+,46+,47+,48+/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate has a molecular weight of 1082.96 g/mol, XLogP of -4.73, 15 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 163172347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).