[(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C49H58O26 — CID 178063482

About [(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 178063482) has the molecular formula C49H58O26 and a molecular weight of 1062.98 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 178063482
• Molecular Formula: C49H58O26
• Molecular Weight: 1062.98 g/mol
• Exact Mass: 1062.32
• IUPAC Name: [(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(-c2oc3c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)ccc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@H]2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
• InChI: InChI=1S/C49H58O26/c1-17-30(54)34(58)37(61)46(67-17)66-16-27-43(72-28(53)14-7-20-5-9-22(50)10-6-20)40(64)45(75-48-39(63)36(60)32(56)19(3)69-48)49(71-27)74-44-33(57)29-24(52)12-13-25(70-47-38(62)35(59)31(55)18(2)68-47)42(29)73-41(44)21-8-11-23(51)26(15-21)65-4/h5-15,17-19,27,30-32,34-40,43,45-52,54-56,58-64H,16H2,1-4H3/b14-7+/t17-,18-,19-,27+,30-,31-,32-,34+,35+,36+,37+,38+,39+,40-,43-,45+,46+,47+,48+,49-/m0/s1
• InChIKey: KDZIAYPTXRYQNY-MRDYWATPSA-N
• XLogP: -2.06
• TPSA: 402.57 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.98
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 178063482) is [(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(-c2oc3c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)ccc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@H]2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is KDZIAYPTXRYQNY-MRDYWATPSA-N. The full InChI is InChI=1S/C49H58O26/c1-17-30(54)34(58)37(61)46(67-17)66-16-27-43(72-28(53)14-7-20-5-9-22(50)10-6-20)40(64)45(75-48-39(63)36(60)32(56)19(3)69-48)49(71-27)74-44-33(57)29-24(52)12-13-25(70-47-38(62)35(59)31(55)18(2)68-47)42(29)73-41(44)21-8-11-23(51)26(15-21)65-4/h5-15,17-19,27,30-32,34-40,43,45-52,54-56,58-64H,16H2,1-4H3/b14-7+/t17-,18-,19-,27+,30-,31-,32-,34+,35+,36+,37+,38+,39+,40-,43-,45+,46+,47+,48+,49-/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 1062.98 g/mol, XLogP of -2.06, 14 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-8-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 178063482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).