[(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate

C23H33Cl3O3 — CID 155133919

About [(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate

[(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate (PubChem CID 155133919) has the molecular formula C23H33Cl3O3 and a molecular weight of 463.87 g/mol. Its IUPAC name is [(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate.

Molecular Properties

• Compound Name: [(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate
• PubChem CID: 155133919
• Molecular Formula: C23H33Cl3O3
• Molecular Weight: 463.87 g/mol
• Exact Mass: 462.15
• IUPAC Name: [(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate
• SMILES: CC(=O)[C@H]1CCC2C3CC[C@H]4C[C@H](OC(=O)C(Cl)(Cl)Cl)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C23H33Cl3O3/c1-13(27)17-6-7-18-16-5-4-14-12-15(29-20(28)23(24,25)26)8-10-21(14,2)19(16)9-11-22(17,18)3/h14-19H,4-12H2,1-3H3/t14-,15+,16?,17+,18?,19?,21-,22+/m0/s1
• InChIKey: PDXARUMUQCGICT-IDHMVBSQSA-N
• XLogP: 6.52
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.87
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate?

The IUPAC name of [(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate (CID 155133919) is [(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate.

What is the SMILES notation for [(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate?

The canonical SMILES for [(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate is CC(=O)[C@H]1CCC2C3CC[C@H]4C[C@H](OC(=O)C(Cl)(Cl)Cl)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate?

The InChIKey is PDXARUMUQCGICT-IDHMVBSQSA-N. The full InChI is InChI=1S/C23H33Cl3O3/c1-13(27)17-6-7-18-16-5-4-14-12-15(29-20(28)23(24,25)26)8-10-21(14,2)19(16)9-11-22(17,18)3/h14-19H,4-12H2,1-3H3/t14-,15+,16?,17+,18?,19?,21-,22+/m0/s1.

What are the key properties of [(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate?

[(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate has a molecular weight of 463.87 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate is sourced from PubChem (CID 155133919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).