[3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate

C34H28O22 — CID 166671177

IUPAC[3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate
SMILESO=C1OCC2OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2C2=C1C=C(O)C(O)C2O
InChIInChI=1S/C34H28O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)28-18(53-34(29)56-31(49)9-3-14(37)22(42)15(38)4-9)7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28)6-17(40)24(44)26(20)46/h1-6,18,23,25,27-29,34-47H,7H2
InChIKeyRCCQFJUKYOBIOJ-UHFFFAOYSA-N
MW788.58 g/mol
LogP-0.78
Rot. Bonds4

About [3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate

[3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate (PubChem CID 166671177) has the molecular formula C34H28O22 and a molecular weight of 788.58 g/mol. Its IUPAC name is [3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate
PubChem CID166671177
Molecular FormulaC34H28O22
Molecular Weight788.58 g/mol
Exact Mass788.11
IUPAC Name[3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate
SMILESO=C1OCC2OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2C2=C1C=C(O)C(O)C2O
InChIInChI=1S/C34H28O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)28-18(53-34(29)56-31(49)9-3-14(37)22(42)15(38)4-9)7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28)6-17(40)24(44)26(20)46/h1-6,18,23,25,27-29,34-47H,7H2
InChIKeyRCCQFJUKYOBIOJ-UHFFFAOYSA-N
XLogP-0.78
TPSA377.42 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.58
LogP ≤ 5-0.78
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

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'}

Analyze [3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate (CID 166671177) is [3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate is O=C1OCC2OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2C2=C1C=C(O)C(O)C2O.
What is the InChIKey of [3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is RCCQFJUKYOBIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)28-18(53-34(29)56-31(49)9-3-14(37)22(42)15(38)4-9)7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28)6-17(40)24(44)26(20)46/h1-6,18,23,25,27-29,34-47H,7H2.
What are the key properties of [3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate?
[3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 788.58 g/mol, XLogP of -0.78, 4 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20-pentaen-12-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 166671177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).