[(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate

C26H24O18 — CID 162917555

About [(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate

[(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate (PubChem CID 162917555) has the molecular formula C26H24O18 and a molecular weight of 624.46 g/mol. Its IUPAC name is [(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 162917555
• Molecular Formula: C26H24O18
• Molecular Weight: 624.46 g/mol
• Exact Mass: 624.10
• IUPAC Name: [(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(O[C@@H]1O[C@H](CO)[C@H]2OC(=O)[C@@]3(O)C[C@@H](O)[C@]4(O)Oc5cc(O)c(O)c(c5[C@@H]43)C(=O)O[C@@H]1[C@H]2O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C26H24O18/c27-5-11-18-17(34)19(23(40-11)43-21(35)6-1-7(28)15(32)8(29)2-6)41-22(36)14-13-10(3-9(30)16(14)33)44-26(39)12(31)4-25(38,20(13)26)24(37)42-18/h1-3,11-12,17-20,23,27-34,38-39H,4-5H2/t11-,12-,17+,18-,19-,20-,23+,25-,26+/m1/s1
• InChIKey: VTIMDPVCKOQQPZ-SFTOVHIQSA-N
• XLogP: -2.74
• TPSA: 299.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.46
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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 [(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate (CID 162917555) is [(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate is O=C(O[C@@H]1O[C@H](CO)[C@H]2OC(=O)[C@@]3(O)C[C@@H](O)[C@]4(O)Oc5cc(O)c(O)c(c5[C@@H]43)C(=O)O[C@@H]1[C@H]2O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is VTIMDPVCKOQQPZ-SFTOVHIQSA-N. The full InChI is InChI=1S/C26H24O18/c27-5-11-18-17(34)19(23(40-11)43-21(35)6-1-7(28)15(32)8(29)2-6)41-22(36)14-13-10(3-9(30)16(14)33)44-26(39)12(31)4-25(38,20(13)26)24(37)42-18/h1-3,11-12,17-20,23,27-34,38-39H,4-5H2/t11-,12-,17+,18-,19-,20-,23+,25-,26+/m1/s1.

What are the key properties of [(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate?

[(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 624.46 g/mol, XLogP of -2.74, 3 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7R,8R,17R,18S,20R,21S)-4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162917555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).