2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid

C41H30O27 — CID 163061476

About 2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid

2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid (PubChem CID 163061476) has the molecular formula C41H30O27 and a molecular weight of 954.66 g/mol. Its IUPAC name is 2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid.

Molecular Properties

• Compound Name: 2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid
• PubChem CID: 163061476
• Molecular Formula: C41H30O27
• Molecular Weight: 954.66 g/mol
• Exact Mass: 954.10
• IUPAC Name: 2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid
• SMILES: O=C(OC1C(O)OC2COC(=O)c3c(Oc4c(C(=O)O)cc(O)c(O)c4O)cc(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C41H30O27/c42-13-1-9(2-14(43)25(13)49)37(58)67-34-33-21(65-41(62)35(34)68-38(59)10-3-15(44)26(50)16(45)4-10)8-63-40(61)23-20(64-32-12(36(56)57)6-18(47)29(53)31(32)55)7-19(48)27(51)24(23)22-11(39(60)66-33)5-17(46)28(52)30(22)54/h1-7,21,33-35,41-55,62H,8H2,(H,56,57)
• InChIKey: AWMISMAZYDMEKN-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 464.41 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.66
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	16
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 2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid?

The IUPAC name of 2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid (CID 163061476) is 2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid.

What is the SMILES notation for 2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid?

The canonical SMILES for 2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid is O=C(OC1C(O)OC2COC(=O)c3c(Oc4c(C(=O)O)cc(O)c(O)c4O)cc(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of 2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid?

The InChIKey is AWMISMAZYDMEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30O27/c42-13-1-9(2-14(43)25(13)49)37(58)67-34-33-21(65-41(62)35(34)68-38(59)10-3-15(44)26(50)16(45)4-10)8-63-40(61)23-20(64-32-12(36(56)57)6-18(47)29(53)31(32)55)7-19(48)27(51)24(23)22-11(39(60)66-33)5-17(46)28(52)30(22)54/h1-7,21,33-35,41-55,62H,8H2,(H,56,57).

What are the key properties of 2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid?

2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid has a molecular weight of 954.66 g/mol, XLogP of 1.59, 7 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-20-yl]oxy]-3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 163061476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).