(13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one

C24H17BrO4 — CID 124767255

IUPAC(13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
SMILESCC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@@H]1[C@]2(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H17BrO4/c1-13(26)24-20(23(24,2)21(27)15-7-10-16(25)11-8-15)19-17-6-4-3-5-14(17)9-12-18(19)29-22(24)28/h3-12,20H,1-2H3/t20-,23-,24-/m1/s1
InChIKeyDFIXEEFDUMGXRH-AGILITTLSA-N
MW449.30 g/mol
LogP5.08
Rot. Bonds3

About (13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one

(13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one (PubChem CID 124767255) has the molecular formula C24H17BrO4 and a molecular weight of 449.30 g/mol. Its IUPAC name is (13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one.

Molecular Properties

Compound Name(13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
PubChem CID124767255
Molecular FormulaC24H17BrO4
Molecular Weight449.30 g/mol
Exact Mass448.03
IUPAC Name(13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
SMILESCC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@@H]1[C@]2(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H17BrO4/c1-13(26)24-20(23(24,2)21(27)15-7-10-16(25)11-8-15)19-17-6-4-3-5-14(17)9-12-18(19)29-22(24)28/h3-12,20H,1-2H3/t20-,23-,24-/m1/s1
InChIKeyDFIXEEFDUMGXRH-AGILITTLSA-N
XLogP5.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one with MolForge

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

Launch Full Analysis

Related Compounds

(13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
CID 1267888
methyl (13S,14R,15S)-14-methyl-14-(4-methylbenzoyl)-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 1265812
methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 98060627
methyl (13R,14S,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 1315635
(13R,14S,15R)-14-benzoyl-14-methyl-13-[(E)-3-phenylprop-2-enoyl]-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
CID 98653843
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
(1S,1aS,7bS)-1a-[(1S,1aS,7bR)-1-benzoyl-6-bromo-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carbonyl]-1-benzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 124909984
1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 3347281
(1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98065428
(1R,1aR,7bS)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98354549
(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98068927
(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98071727

Frequently Asked Questions

What is the IUPAC name of (13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one?
The IUPAC name of (13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one (CID 124767255) is (13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one.
What is the SMILES notation for (13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one?
The canonical SMILES for (13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one is CC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@@H]1[C@]2(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one?
The InChIKey is DFIXEEFDUMGXRH-AGILITTLSA-N. The full InChI is InChI=1S/C24H17BrO4/c1-13(26)24-20(23(24,2)21(27)15-7-10-16(25)11-8-15)19-17-6-4-3-5-14(17)9-12-18(19)29-22(24)28/h3-12,20H,1-2H3/t20-,23-,24-/m1/s1.
What are the key properties of (13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one?
(13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one has a molecular weight of 449.30 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one is sourced from PubChem (CID 124767255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).