[3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate

C41H30O26 — CID 134946194

About [3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate

[3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate (PubChem CID 134946194) has the molecular formula C41H30O26 and a molecular weight of 938.66 g/mol. Its IUPAC name is [3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 134946194
• Molecular Formula: C41H30O26
• Molecular Weight: 938.66 g/mol
• Exact Mass: 938.10
• IUPAC Name: [3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC1C2COC(=O)c3cc(O)c(O)c(O)c3-c3cc(c(O)c(O)c3O)C(=O)OC(O2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C41H30O26/c42-16-1-10(2-17(43)27(16)51)36(57)64-33-23-9-62-39(60)14-8-22(48)30(54)31(55)24(14)13-7-15(26(50)32(56)25(13)49)40(61)67-41(63-23)35(66-38(59)12-5-20(46)29(53)21(47)6-12)34(33)65-37(58)11-3-18(44)28(52)19(45)4-11/h1-8,23,33-35,41-56H,9H2
• InChIKey: PDPGPLDJRZVTJK-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 444.18 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.66
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

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 [3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate (CID 134946194) is [3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate is O=C(OC1C2COC(=O)c3cc(O)c(O)c(O)c3-c3cc(c(O)c(O)c3O)C(=O)OC(O2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is PDPGPLDJRZVTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30O26/c42-16-1-10(2-17(43)27(16)51)36(57)64-33-23-9-62-39(60)14-8-22(48)30(54)31(55)24(14)13-7-15(26(50)32(56)25(13)49)40(61)67-41(63-23)35(66-38(59)12-5-20(46)29(53)21(47)6-12)34(33)65-37(58)11-3-18(44)28(52)19(45)4-11/h1-8,23,33-35,41-56H,9H2.

What are the key properties of [3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate?

[3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 938.66 g/mol, XLogP of 1.67, 6 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5,19,20,21-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaen-12-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 134946194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).