[17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate

C25H31F3O7 — CID 3885518

About [17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate

[17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate (PubChem CID 3885518) has the molecular formula C25H31F3O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is [17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
• PubChem CID: 3885518
• Molecular Formula: C25H31F3O7
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.20
• IUPAC Name: [17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
• SMILES: CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(OC(=O)C(F)(F)F)CC21C
• InChI: InChI=1S/C25H31F3O7/c1-13(29)34-12-19(31)24(33)9-7-17-16-5-4-14-10-15(30)6-8-22(14,2)20(16)18(11-23(17,24)3)35-21(32)25(26,27)28/h10,16-18,20,33H,4-9,11-12H2,1-3H3
• InChIKey: BAPGIVXYIWMZIY-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate (CID 3885518) is [17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate is CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(OC(=O)C(F)(F)F)CC21C.

What is the InChIKey of [17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate?

The InChIKey is BAPGIVXYIWMZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O7/c1-13(29)34-12-19(31)24(33)9-7-17-16-5-4-14-10-15(30)6-8-22(14,2)20(16)18(11-23(17,24)3)35-21(32)25(26,27)28/h10,16-18,20,33H,4-9,11-12H2,1-3H3.

What are the key properties of [17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate?

[17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate has a molecular weight of 500.51 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 3885518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).