[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate

C20H23Cl3O5S — CID 134877905

About [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate

[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate (PubChem CID 134877905) has the molecular formula C20H23Cl3O5S and a molecular weight of 481.83 g/mol. Its IUPAC name is [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate.

Molecular Properties

• Compound Name: [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate
• PubChem CID: 134877905
• Molecular Formula: C20H23Cl3O5S
• Molecular Weight: 481.83 g/mol
• Exact Mass: 480.03
• IUPAC Name: [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate
• SMILES: C[C@]12CCC3c4ccc(OS(=O)(=O)OCC(Cl)(Cl)Cl)cc4CCC3C1CCC2=O
• InChI: InChI=1S/C20H23Cl3O5S/c1-19-9-8-15-14-5-3-13(28-29(25,26)27-11-20(21,22)23)10-12(14)2-4-16(15)17(19)6-7-18(19)24/h3,5,10,15-17H,2,4,6-9,11H2,1H3/t15?,16?,17?,19-/m0/s1
• InChIKey: VBBDUIPMVKCPKT-QMUDONBSSA-N
• XLogP: 5.12
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.83
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate?

The IUPAC name of [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate (CID 134877905) is [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate.

What is the SMILES notation for [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate?

The canonical SMILES for [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate is C[C@]12CCC3c4ccc(OS(=O)(=O)OCC(Cl)(Cl)Cl)cc4CCC3C1CCC2=O.

What is the InChIKey of [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate?

The InChIKey is VBBDUIPMVKCPKT-QMUDONBSSA-N. The full InChI is InChI=1S/C20H23Cl3O5S/c1-19-9-8-15-14-5-3-13(28-29(25,26)27-11-20(21,22)23)10-12(14)2-4-16(15)17(19)6-7-18(19)24/h3,5,10,15-17H,2,4,6-9,11H2,1H3/t15?,16?,17?,19-/m0/s1.

What are the key properties of [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate?

[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate has a molecular weight of 481.83 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroethyl sulfate is sourced from PubChem (CID 134877905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).