[(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate

C27H22O19 — CID 163187062

About [(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate

[(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate (PubChem CID 163187062) has the molecular formula C27H22O19 and a molecular weight of 650.45 g/mol. Its IUPAC name is [(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 163187062
• Molecular Formula: C27H22O19
• Molecular Weight: 650.45 g/mol
• Exact Mass: 650.08
• IUPAC Name: [(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C1O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]2OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)C(O)(O3)C2(O)O
• InChI: InChI=1S/C27H22O19/c28-5-12-18(35)20-21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)19-14(7)15-8(24(38)43-20)4-13(32)27(41,46-19)26(15,39)40/h1-4,12,15,18,20-21,25,28-31,33-35,39-41H,5H2/t12-,15+,18-,20+,21-,25+,27?/m1/s1
• InChIKey: VDKWTQCDCPMSOH-OIPZPGHVSA-N
• XLogP: -3.04
• TPSA: 316.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.45
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate (CID 163187062) is [(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate is O=C1O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]2OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)C(O)(O3)C2(O)O.

What is the InChIKey of [(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is VDKWTQCDCPMSOH-OIPZPGHVSA-N. The full InChI is InChI=1S/C27H22O19/c28-5-12-18(35)20-21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)19-14(7)15-8(24(38)43-20)4-13(32)27(41,46-19)26(15,39)40/h1-4,12,15,18,20-21,25,28-31,33-35,39-41H,5H2/t12-,15+,18-,20+,21-,25+,27?/m1/s1.

What are the key properties of [(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate?

[(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 650.45 g/mol, XLogP of -3.04, 3 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,8R,9R,11S,12R,21R)-1,8,17,18,22,22-hexahydroxy-9-(hydroxymethyl)-2,5,14-trioxo-6,10,13,23-tetraoxapentacyclo[17.3.1.04,21.07,12.015,20]tricosa-3,15,17,19-tetraen-11-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163187062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).