4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione

C29H24O9 — CID 162924145

IUPAC4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc1c(c2O)OC2OC(COC=CC1c1ccccc1)C(O)C(O)C2O
InChIInChI=1S/C29H24O9/c30-22-16-8-4-5-9-17(16)23(31)21-19(22)12-18-15(14-6-2-1-3-7-14)10-11-36-13-20-24(32)26(34)27(35)29(37-20)38-28(18)25(21)33/h1-12,15,20,24,26-27,29,32-35H,13H2
InChIKeyXDNDFEOYACRKGR-UHFFFAOYSA-N
MW516.50 g/mol
LogP2.03
Rot. Bonds1

About 4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione

4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione (PubChem CID 162924145) has the molecular formula C29H24O9 and a molecular weight of 516.50 g/mol. Its IUPAC name is 4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione.

Molecular Properties

Compound Name4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione
PubChem CID162924145
Molecular FormulaC29H24O9
Molecular Weight516.50 g/mol
Exact Mass516.14
IUPAC Name4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc1c(c2O)OC2OC(COC=CC1c1ccccc1)C(O)C(O)C2O
InChIInChI=1S/C29H24O9/c30-22-16-8-4-5-9-17(16)23(31)21-19(22)12-18-15(14-6-2-1-3-7-14)10-11-36-13-20-24(32)26(34)27(35)29(37-20)38-28(18)25(21)33/h1-12,15,20,24,26-27,29,32-35H,13H2
InChIKeyXDNDFEOYACRKGR-UHFFFAOYSA-N
XLogP2.03
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione?
The IUPAC name of 4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione (CID 162924145) is 4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione.
What is the SMILES notation for 4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione?
The canonical SMILES for 4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione is O=C1c2ccccc2C(=O)c2c1cc1c(c2O)OC2OC(COC=CC1c1ccccc1)C(O)C(O)C2O.
What is the InChIKey of 4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione?
The InChIKey is XDNDFEOYACRKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O9/c30-22-16-8-4-5-9-17(16)23(31)21-19(22)12-18-15(14-6-2-1-3-7-14)10-11-36-13-20-24(32)26(34)27(35)29(37-20)38-28(18)25(21)33/h1-12,15,20,24,26-27,29,32-35H,13H2.
What are the key properties of 4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione?
4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione has a molecular weight of 516.50 g/mol, XLogP of 2.03, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,23,24,25-tetrahydroxy-17-phenyl-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione is sourced from PubChem (CID 162924145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).