(16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate

C20H23BrO3 — CID 3813336

IUPAC(16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)C(Br)CC12
InChIInChI=1S/C20H23BrO3/c1-11(22)24-13-4-6-14-12(9-13)3-5-16-15(14)7-8-20(2)17(16)10-18(21)19(20)23/h4,6,9,15-18H,3,5,7-8,10H2,1-2H3
InChIKeyZAWRSOOFVJIHLN-UHFFFAOYSA-N
MW391.31 g/mol
LogP4.41
Rot. Bonds1

About (16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate

(16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate (PubChem CID 3813336) has the molecular formula C20H23BrO3 and a molecular weight of 391.31 g/mol. Its IUPAC name is (16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate.

Molecular Properties

Compound Name(16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate
PubChem CID3813336
Molecular FormulaC20H23BrO3
Molecular Weight391.31 g/mol
Exact Mass390.08
IUPAC Name(16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)C(Br)CC12
InChIInChI=1S/C20H23BrO3/c1-11(22)24-13-4-6-14-12(9-13)3-5-16-15(14)7-8-20(2)17(16)10-18(21)19(20)23/h4,6,9,15-18H,3,5,7-8,10H2,1-2H3
InChIKeyZAWRSOOFVJIHLN-UHFFFAOYSA-N
XLogP4.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate?
The IUPAC name of (16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate (CID 3813336) is (16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate.
What is the SMILES notation for (16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate?
The canonical SMILES for (16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate is CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)C(Br)CC12.
What is the InChIKey of (16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate?
The InChIKey is ZAWRSOOFVJIHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO3/c1-11(22)24-13-4-6-14-12(9-13)3-5-16-15(14)7-8-20(2)17(16)10-18(21)19(20)23/h4,6,9,15-18H,3,5,7-8,10H2,1-2H3.
What are the key properties of (16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate?
(16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate has a molecular weight of 391.31 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate is sourced from PubChem (CID 3813336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).