23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione

C31H34O19 — CID 163126433

IUPAC23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione
SMILESO=C1CC(O)C(=O)OCC2OC(OC3C=C(O)C=C4OC(c5ccc(O)c(O)c5)=C(C=C43)OC3OC(CO1)C(O)C(O)C3O)C(O)C(O)C2O
InChIInChI=1S/C31H34O19/c32-11-4-16-12-6-18(28(46-16)10-1-2-13(33)14(34)3-10)48-31-27(42)24(39)22(37)19(49-31)8-44-21(36)7-15(35)29(43)45-9-20-23(38)25(40)26(41)30(50-20)47-17(12)5-11/h1-6,15,17,19-20,22-27,30-35,37-42H,7-9H2
InChIKeyDMBIHUJOPRFLGP-UHFFFAOYSA-N
MW710.59 g/mol
LogP-3.07
Rot. Bonds1

About 23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione

23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione (PubChem CID 163126433) has the molecular formula C31H34O19 and a molecular weight of 710.59 g/mol. Its IUPAC name is 23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione.

Molecular Properties

Compound Name23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione
PubChem CID163126433
Molecular FormulaC31H34O19
Molecular Weight710.59 g/mol
Exact Mass710.17
IUPAC Name23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione
SMILESO=C1CC(O)C(=O)OCC2OC(OC3C=C(O)C=C4OC(c5ccc(O)c(O)c5)=C(C=C43)OC3OC(CO1)C(O)C(O)C3O)C(O)C(O)C2O
InChIInChI=1S/C31H34O19/c32-11-4-16-12-6-18(28(46-16)10-1-2-13(33)14(34)3-10)48-31-27(42)24(39)22(37)19(49-31)8-44-21(36)7-15(35)29(43)45-9-20-23(38)25(40)26(41)30(50-20)47-17(12)5-11/h1-6,15,17,19-20,22-27,30-35,37-42H,7-9H2
InChIKeyDMBIHUJOPRFLGP-UHFFFAOYSA-N
XLogP-3.07
TPSA301.05 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.59
LogP ≤ 5-3.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione?
The IUPAC name of 23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione (CID 163126433) is 23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione.
What is the SMILES notation for 23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione?
The canonical SMILES for 23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione is O=C1CC(O)C(=O)OCC2OC(OC3C=C(O)C=C4OC(c5ccc(O)c(O)c5)=C(C=C43)OC3OC(CO1)C(O)C(O)C3O)C(O)C(O)C2O.
What is the InChIKey of 23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione?
The InChIKey is DMBIHUJOPRFLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O19/c32-11-4-16-12-6-18(28(46-16)10-1-2-13(33)14(34)3-10)48-31-27(42)24(39)22(37)19(49-31)8-44-21(36)7-15(35)29(43)45-9-20-23(38)25(40)26(41)30(50-20)47-17(12)5-11/h1-6,15,17,19-20,22-27,30-35,37-42H,7-9H2.
What are the key properties of 23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione?
23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione has a molecular weight of 710.59 g/mol, XLogP of -3.07, 1 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(3,4-dihydroxyphenyl)-4,5,6,11,17,18,19,27-octahydroxy-2,9,14,21,24,31,32-heptaoxapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-22,25,27,29-tetraene-10,13-dione is sourced from PubChem (CID 163126433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).