2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid

C21H20O16 — CID 162966997

About 2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid

2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid (PubChem CID 162966997) has the molecular formula C21H20O16 and a molecular weight of 528.38 g/mol. Its IUPAC name is 2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid
• PubChem CID: 162966997
• Molecular Formula: C21H20O16
• Molecular Weight: 528.38 g/mol
• Exact Mass: 528.08
• IUPAC Name: 2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid
• SMILES: O=C(O)C[C@H]1C(=O)O[C@@H]2[C@H](O)[C@@H](OC(=O)C(=O)c3cc(O)c(O)c4c3[C@H]1[C@@H](O)C(=O)O4)[C@H](O)O[C@@H]2CO
• InChI: InChI=1S/C21H20O16/c22-3-7-15-14(29)17(21(33)34-7)37-19(31)11(26)4-1-6(23)12(27)16-10(4)9(13(28)20(32)36-16)5(2-8(24)25)18(30)35-15/h1,5,7,9,13-15,17,21-23,27-29,33H,2-3H2,(H,24,25)/t5-,7-,9+,13-,14+,15+,17-,21-/m1/s1
• InChIKey: AZTPRINHIPZIJE-WKCBXJPDSA-N
• XLogP: -3.36
• TPSA: 263.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.38
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid?

The IUPAC name of 2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid (CID 162966997) is 2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid.

What is the SMILES notation for 2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid?

The canonical SMILES for 2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid is O=C(O)C[C@H]1C(=O)O[C@@H]2[C@H](O)[C@@H](OC(=O)C(=O)c3cc(O)c(O)c4c3[C@H]1[C@@H](O)C(=O)O4)[C@H](O)O[C@@H]2CO.

What is the InChIKey of 2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid?

The InChIKey is AZTPRINHIPZIJE-WKCBXJPDSA-N. The full InChI is InChI=1S/C21H20O16/c22-3-7-15-14(29)17(21(33)34-7)37-19(31)11(26)4-1-6(23)12(27)16-10(4)9(13(28)20(32)36-16)5(2-8(24)25)18(30)35-15/h1,5,7,9,13-15,17,21-23,27-29,33H,2-3H2,(H,24,25)/t5-,7-,9+,13-,14+,15+,17-,21-/m1/s1.

What are the key properties of 2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid?

2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid has a molecular weight of 528.38 g/mol, XLogP of -3.36, 3 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,6R,8R,9R,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid is sourced from PubChem (CID 162966997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).