(1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one

C39H50O21 — CID 157010218

About (1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one

(1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one (PubChem CID 157010218) has the molecular formula C39H50O21 and a molecular weight of 854.81 g/mol. Its IUPAC name is (1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one.

Molecular Properties

• Compound Name: (1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one
• PubChem CID: 157010218
• Molecular Formula: C39H50O21
• Molecular Weight: 854.81 g/mol
• Exact Mass: 854.28
• IUPAC Name: (1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one
• SMILES: COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(OC)c2)ccc1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C39H50O21/c1-53-23-11-17(5-9-21(23)56-38-35(51)32(48)29(45)26(15-41)59-38)3-7-19(42)13-20(43)8-4-18-6-10-22(24(12-18)54-2)57-39-36(52)33(49)30(46)27(60-39)16-55-37-34(50)31(47)28(44)25(14-40)58-37/h3-13,25-42,44-52H,14-16H2,1-2H3/b7-3+,8-4+,19-13-
• InChIKey: ONUWIQDGPDCVOI-BZECDXOCSA-N
• XLogP: -3.38
• TPSA: 333.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.81
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one?

The IUPAC name of (1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one (CID 157010218) is (1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one.

What is the SMILES notation for (1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one?

The canonical SMILES for (1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one is COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(OC)c2)ccc1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of (1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one?

The InChIKey is ONUWIQDGPDCVOI-BZECDXOCSA-N. The full InChI is InChI=1S/C39H50O21/c1-53-23-11-17(5-9-21(23)56-38-35(51)32(48)29(45)26(15-41)59-38)3-7-19(42)13-20(43)8-4-18-6-10-22(24(12-18)54-2)57-39-36(52)33(49)30(46)27(60-39)16-55-37-34(50)31(47)28(44)25(14-40)58-37/h3-13,25-42,44-52H,14-16H2,1-2H3/b7-3+,8-4+,19-13-.

What are the key properties of (1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one?

(1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one has a molecular weight of 854.81 g/mol, XLogP of -3.38, 16 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one is sourced from PubChem (CID 157010218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).