(3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate

C27H22O17 — CID 15593117

About (3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate

(3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate (PubChem CID 15593117) has the molecular formula C27H22O17 and a molecular weight of 618.46 g/mol. Its IUPAC name is (3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: (3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate
• PubChem CID: 15593117
• Molecular Formula: C27H22O17
• Molecular Weight: 618.46 g/mol
• Exact Mass: 618.09
• IUPAC Name: (3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC1CC(O)C(O)C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC12)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C27H22O17/c28-9-1-6(2-10(29)17(9)33)25(39)42-14-5-13(32)20(36)24-23(14)43-26(40)7-3-11(30)18(34)21(37)15(7)16-8(27(41)44-24)4-12(31)19(35)22(16)38/h1-4,13-14,20,23-24,28-38H,5H2
• InChIKey: FHYYLIKSGBSTCS-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 301.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.46
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate?

The IUPAC name of (3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate (CID 15593117) is (3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate.

What is the SMILES notation for (3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate?

The canonical SMILES for (3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate is O=C(OC1CC(O)C(O)C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC12)c1cc(O)c(O)c(O)c1.

What is the InChIKey of (3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate?

The InChIKey is FHYYLIKSGBSTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O17/c28-9-1-6(2-10(29)17(9)33)25(39)42-14-5-13(32)20(36)24-23(14)43-26(40)7-3-11(30)18(34)21(37)15(7)16-8(27(41)44-24)4-12(31)19(35)22(16)38/h1-4,13-14,20,23-24,28-38H,5H2.

What are the key properties of (3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate?

(3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate has a molecular weight of 618.46 g/mol, XLogP of 0.12, 2 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 15593117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).