(1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione

C29H26O9 — CID 162841449

IUPAC(1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc1c(c2O)O[C@H]2O[C@@H](COCC[C@H]1c1ccccc1)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C29H26O9/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/h1-9,12,15,20,24,26-27,29,32-35H,10-11,13H2/t15-,20-,24-,26+,27-,29+/m0/s1
InChIKeyZVWGYALFXZAQMM-SZOXWNNESA-N
MW518.52 g/mol
LogP1.91
Rot. Bonds1

About (1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione

(1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione (PubChem CID 162841449) has the molecular formula C29H26O9 and a molecular weight of 518.52 g/mol. Its IUPAC name is (1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione.

Molecular Properties

Compound Name(1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione
PubChem CID162841449
Molecular FormulaC29H26O9
Molecular Weight518.52 g/mol
Exact Mass518.16
IUPAC Name(1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc1c(c2O)O[C@H]2O[C@@H](COCC[C@H]1c1ccccc1)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C29H26O9/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/h1-9,12,15,20,24,26-27,29,32-35H,10-11,13H2/t15-,20-,24-,26+,27-,29+/m0/s1
InChIKeyZVWGYALFXZAQMM-SZOXWNNESA-N
XLogP1.91
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione?
The IUPAC name of (1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione (CID 162841449) is (1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione.
What is the SMILES notation for (1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione?
The canonical SMILES for (1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione is O=C1c2ccccc2C(=O)c2c1cc1c(c2O)O[C@H]2O[C@@H](COCC[C@H]1c1ccccc1)[C@H](O)[C@@H](O)[C@@H]2O.
What is the InChIKey of (1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione?
The InChIKey is ZVWGYALFXZAQMM-SZOXWNNESA-N. The full InChI is InChI=1S/C29H26O9/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/h1-9,12,15,20,24,26-27,29,32-35H,10-11,13H2/t15-,20-,24-,26+,27-,29+/m0/s1.
What are the key properties of (1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione?
(1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione has a molecular weight of 518.52 g/mol, XLogP of 1.91, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17S,22S,23R,24R,25S)-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-hexaene-6,13-dione is sourced from PubChem (CID 162841449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).