(1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione

C26H19BO5 — CID 22818600

IUPAC(1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione
SMILESCC(=O)[C@]12CC3=C(C(=O)c4cc5ccccc5cc4C3=O)[C@@H](C1)OB(c1ccccc1)O2
InChIInChI=1S/C26H19BO5/c1-15(28)26-13-21-23(22(14-26)31-27(32-26)18-9-3-2-4-10-18)25(30)20-12-17-8-6-5-7-16(17)11-19(20)24(21)29/h2-12,22H,13-14H2,1H3/t22-,26+/m1/s1
InChIKeyDHIYKQFCVCDHGQ-GJZUVCINSA-N
MW422.25 g/mol
LogP3.45
Rot. Bonds2

About (1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione

(1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione (PubChem CID 22818600) has the molecular formula C26H19BO5 and a molecular weight of 422.25 g/mol. Its IUPAC name is (1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione.

Molecular Properties

Compound Name(1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione
PubChem CID22818600
Molecular FormulaC26H19BO5
Molecular Weight422.25 g/mol
Exact Mass422.13
IUPAC Name(1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione
SMILESCC(=O)[C@]12CC3=C(C(=O)c4cc5ccccc5cc4C3=O)[C@@H](C1)OB(c1ccccc1)O2
InChIInChI=1S/C26H19BO5/c1-15(28)26-13-21-23(22(14-26)31-27(32-26)18-9-3-2-4-10-18)25(30)20-12-17-8-6-5-7-16(17)11-19(20)24(21)29/h2-12,22H,13-14H2,1H3/t22-,26+/m1/s1
InChIKeyDHIYKQFCVCDHGQ-GJZUVCINSA-N
XLogP3.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-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)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione?
The IUPAC name of (1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione (CID 22818600) is (1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione.
What is the SMILES notation for (1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione?
The canonical SMILES for (1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione is CC(=O)[C@]12CC3=C(C(=O)c4cc5ccccc5cc4C3=O)[C@@H](C1)OB(c1ccccc1)O2.
What is the InChIKey of (1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione?
The InChIKey is DHIYKQFCVCDHGQ-GJZUVCINSA-N. The full InChI is InChI=1S/C26H19BO5/c1-15(28)26-13-21-23(22(14-26)31-27(32-26)18-9-3-2-4-10-18)25(30)20-12-17-8-6-5-7-16(17)11-19(20)24(21)29/h2-12,22H,13-14H2,1H3/t22-,26+/m1/s1.
What are the key properties of (1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione?
(1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione has a molecular weight of 422.25 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17S)-17-acetyl-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),4,6,8,10,12-hexaene-3,14-dione is sourced from PubChem (CID 22818600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).