(7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate

C28H24O18 — CID 162963417

About (7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate

(7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate (PubChem CID 162963417) has the molecular formula C28H24O18 and a molecular weight of 648.48 g/mol. Its IUPAC name is (7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: (7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate
• PubChem CID: 162963417
• Molecular Formula: C28H24O18
• Molecular Weight: 648.48 g/mol
• Exact Mass: 648.10
• IUPAC Name: (7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)COC(C2O)C1O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C28H24O18/c29-10-1-7(2-11(30)18(10)34)26(41)46-28-24(40)25-21(37)15(45-28)6-44-27(42)9-4-13(32)20(36)23(39)17(9)16-8(14(33)5-43-25)3-12(31)19(35)22(16)38/h1-4,15,21,24-25,28-32,34-40H,5-6H2
• InChIKey: UNXPYDBKJSDIIX-UHFFFAOYSA-N
• XLogP: -0.25
• TPSA: 310.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.48
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate?

The IUPAC name of (7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate (CID 162963417) is (7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate.

What is the SMILES notation for (7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate?

The canonical SMILES for (7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate is O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)COC(C2O)C1O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of (7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate?

The InChIKey is UNXPYDBKJSDIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O18/c29-10-1-7(2-11(30)18(10)34)26(41)46-28-24(40)25-21(37)15(45-28)6-44-27(42)9-4-13(32)20(36)23(39)17(9)16-8(14(33)5-43-25)3-12(31)19(35)22(16)38/h1-4,15,21,24-25,28-32,34-40H,5-6H2.

What are the key properties of (7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate?

(7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate has a molecular weight of 648.48 g/mol, XLogP of -0.25, 2 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,18,21-trioxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl) 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162963417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).