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

C48H56O28 — CID 89343396

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

[(2R,3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (PubChem CID 89343396) has the molecular formula C48H56O28 and a molecular weight of 1080.95 g/mol. Its IUPAC name is [(2R,3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• PubChem CID: 89343396
• Molecular Formula: C48H56O28
• Molecular Weight: 1080.95 g/mol
• Exact Mass: 1080.30
• IUPAC Name: [(2R,3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)C(O)C4O)cc3)oc3cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)c3c2=O)C(O)C(O)[C@@H]1O
• InChI: InChI=1S/C48H56O28/c49-13-24-30(54)35(59)39(63)45(72-24)68-19-6-1-17(2-7-19)3-10-28(53)67-16-27-33(57)38(62)42(66)48(75-27)76-44-34(58)29-22(52)11-21(70-47-41(65)37(61)32(56)26(15-51)74-47)12-23(29)71-43(44)18-4-8-20(9-5-18)69-46-40(64)36(60)31(55)25(14-50)73-46/h1-12,24-27,30-33,35-42,45-52,54-57,59-66H,13-16H2/b10-3+/t24-,25-,26?,27-,30-,31-,32-,33-,35?,36?,37+,38?,39?,40?,41?,42?,45-,46-,47-,48+/m1/s1
• InChIKey: XMYXYMUOGXWVEK-RKRZUXNWSA-N
• XLogP: -5.86
• TPSA: 454.03 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.95
LogP ≤ 5	-5.86
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The IUPAC name of [(2R,3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (CID 89343396) is [(2R,3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

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

The canonical SMILES for [(2R,3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)C(O)C4O)cc3)oc3cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)c3c2=O)C(O)C(O)[C@@H]1O.

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

The InChIKey is XMYXYMUOGXWVEK-RKRZUXNWSA-N. The full InChI is InChI=1S/C48H56O28/c49-13-24-30(54)35(59)39(63)45(72-24)68-19-6-1-17(2-7-19)3-10-28(53)67-16-27-33(57)38(62)42(66)48(75-27)76-44-34(58)29-22(52)11-21(70-47-41(65)37(61)32(56)26(15-51)74-47)12-23(29)71-43(44)18-4-8-20(9-5-18)69-46-40(64)36(60)31(55)25(14-50)73-46/h1-12,24-27,30-33,35-42,45-52,54-57,59-66H,13-16H2/b10-3+/t24-,25-,26?,27-,30-,31-,32-,33-,35?,36?,37+,38?,39?,40?,41?,42?,45-,46-,47-,48+/m1/s1.

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

[(2R,3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate has a molecular weight of 1080.95 g/mol, XLogP of -5.86, 16 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methyl (E)-3-[4-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 89343396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).