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

C21H25F3O4S — CID 87336664

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

[(13S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (PubChem CID 87336664) has the molecular formula C21H25F3O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is [(13S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(13S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
• PubChem CID: 87336664
• Molecular Formula: C21H25F3O4S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.14
• IUPAC Name: [(13S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
• SMILES: C=C1CCC2C3CCc4cc(OS(=O)(=O)C(F)(F)F)c(OC)cc4C3CC[C@]12C
• InChI: InChI=1S/C21H25F3O4S/c1-12-4-7-17-15-6-5-13-10-19(28-29(25,26)21(22,23)24)18(27-3)11-16(13)14(15)8-9-20(12,17)2/h10-11,14-15,17H,1,4-9H2,2-3H3/t14?,15?,17?,20-/m1/s1
• InChIKey: XLGKFIRYUUKJLX-IDQKJFIUSA-N
• XLogP: 5.34
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(13S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (CID 87336664) is [(13S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.

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

The canonical SMILES for [(13S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is C=C1CCC2C3CCc4cc(OS(=O)(=O)C(F)(F)F)c(OC)cc4C3CC[C@]12C.

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

The InChIKey is XLGKFIRYUUKJLX-IDQKJFIUSA-N. The full InChI is InChI=1S/C21H25F3O4S/c1-12-4-7-17-15-6-5-13-10-19(28-29(25,26)21(22,23)24)18(27-3)11-16(13)14(15)8-9-20(12,17)2/h10-11,14-15,17H,1,4-9H2,2-3H3/t14?,15?,17?,20-/m1/s1.

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

[(13S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate has a molecular weight of 430.49 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87336664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).