13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C27H29F5O4S — CID 123518796

About 13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 123518796) has the molecular formula C27H29F5O4S and a molecular weight of 544.58 g/mol. Its IUPAC name is 13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 123518796
• Molecular Formula: C27H29F5O4S
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.17
• IUPAC Name: 13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC12CC(c3ccc(S(C)(=O)=O)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2OC(F)(F)C(F)(F)F
• InChI: InChI=1S/C27H29F5O4S/c1-25-14-21(15-3-7-18(8-4-15)37(2,34)35)24-19-10-6-17(33)13-16(19)5-9-20(24)22(25)11-12-23(25)36-27(31,32)26(28,29)30/h3-4,7-8,13,20-23H,5-6,9-12,14H2,1-2H3
• InChIKey: CNSHAWVXLPFETC-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 123518796) is 13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for 13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC12CC(c3ccc(S(C)(=O)=O)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2OC(F)(F)C(F)(F)F.

What is the InChIKey of 13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is CNSHAWVXLPFETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F5O4S/c1-25-14-21(15-3-7-18(8-4-15)37(2,34)35)24-19-10-6-17(33)13-16(19)5-9-20(24)22(25)11-12-23(25)36-27(31,32)26(28,29)30/h3-4,7-8,13,20-23H,5-6,9-12,14H2,1-2H3.

What are the key properties of 13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 544.58 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethoxy)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123518796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).