(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane

C34H55F3O3S — CID 177335598

About (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane

(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane (PubChem CID 177335598) has the molecular formula C34H55F3O3S and a molecular weight of 600.87 g/mol. Its IUPAC name is (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane.

Molecular Properties

• Compound Name: (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane
• PubChem CID: 177335598
• Molecular Formula: C34H55F3O3S
• Molecular Weight: 600.87 g/mol
• Exact Mass: 600.38
• IUPAC Name: (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane
• SMILES: CC(=O)OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C.CCCCCCCCCSCCCCC(F)(F)F
• InChI: InChI=1S/C20H28O3.C14H27F3S/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2;1-2-3-4-5-6-7-9-12-18-13-10-8-11-14(15,16)17/h11,15-19H,3-10H2,1-2H3;2-13H2,1H3
• InChIKey: FUVLZRZKMCPNHQ-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.87
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane?

The IUPAC name of (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane (CID 177335598) is (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane.

What is the SMILES notation for (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane?

The canonical SMILES for (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane is CC(=O)OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C.CCCCCCCCCSCCCCC(F)(F)F.

What is the InChIKey of (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane?

The InChIKey is FUVLZRZKMCPNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3.C14H27F3S/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2;1-2-3-4-5-6-7-9-12-18-13-10-8-11-14(15,16)17/h11,15-19H,3-10H2,1-2H3;2-13H2,1H3.

What are the key properties of (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane?

(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane has a molecular weight of 600.87 g/mol, XLogP of 10.26, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane is sourced from PubChem (CID 177335598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).