[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

C35H28O22 — CID 71728329

About [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate (PubChem CID 71728329) has the molecular formula C35H28O22 and a molecular weight of 800.59 g/mol. Its IUPAC name is [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 71728329
• Molecular Formula: C35H28O22
• Molecular Weight: 800.59 g/mol
• Exact Mass: 800.11
• IUPAC Name: [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• SMILES: CO[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C35H28O22/c1-52-35-30(57-32(49)10-4-15(38)23(43)16(39)5-10)29(56-31(48)9-2-13(36)22(42)14(37)3-9)28-19(54-35)8-53-33(50)11-6-17(40)24(44)26(46)20(11)21-12(34(51)55-28)7-18(41)25(45)27(21)47/h2-7,19,28-30,35-47H,8H2,1H3/t19-,28-,29+,30-,35+/m1/s1
• InChIKey: TUFBCXHXRLSSBP-ZYTHKJQBSA-N
• XLogP: 1.34
• TPSA: 366.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.59
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

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 [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate (CID 71728329) is [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate is CO[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is TUFBCXHXRLSSBP-ZYTHKJQBSA-N. The full InChI is InChI=1S/C35H28O22/c1-52-35-30(57-32(49)10-4-15(38)23(43)16(39)5-10)29(56-31(48)9-2-13(36)22(42)14(37)3-9)28-19(54-35)8-53-33(50)11-6-17(40)24(44)26(46)20(11)21-12(34(51)55-28)7-18(41)25(45)27(21)47/h2-7,19,28-30,35-47H,8H2,1H3/t19-,28-,29+,30-,35+/m1/s1.

What are the key properties of [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate?

[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 800.59 g/mol, XLogP of 1.34, 5 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 71728329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).