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

C20H23BrO3 — CID 7061335

IUPAC[(8R,9S,13S,14S,16R)-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)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]12
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/t15-,16-,17+,18-,20+/m1/s1
InChIKeyZAWRSOOFVJIHLN-NUABRCLCSA-N
MW391.31 g/mol
LogP4.41
Rot. Bonds1

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

[(8R,9S,13S,14S,16R)-16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 7061335) has the molecular formula C20H23BrO3 and a molecular weight of 391.31 g/mol. Its IUPAC name is [(8R,9S,13S,14S,16R)-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[(8R,9S,13S,14S,16R)-16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID7061335
Molecular FormulaC20H23BrO3
Molecular Weight391.31 g/mol
Exact Mass390.08
IUPAC Name[(8R,9S,13S,14S,16R)-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)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]12
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/t15-,16-,17+,18-,20+/m1/s1
InChIKeyZAWRSOOFVJIHLN-NUABRCLCSA-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'}

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

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,16R)-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 [(8R,9S,13S,14S,16R)-16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (CID 7061335) is [(8R,9S,13S,14S,16R)-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 [(8R,9S,13S,14S,16R)-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 [(8R,9S,13S,14S,16R)-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)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S,16R)-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-NUABRCLCSA-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/t15-,16-,17+,18-,20+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,16R)-16-bromo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9S,13S,14S,16R)-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 [(8R,9S,13S,14S,16R)-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 7061335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).