(8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C35H43F5O4S — CID 91525550

About (8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 91525550) has the molecular formula C35H43F5O4S and a molecular weight of 654.78 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 91525550
• Molecular Formula: C35H43F5O4S
• Molecular Weight: 654.78 g/mol
• Exact Mass: 654.28
• IUPAC Name: (8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: C[C@@H]1C[C@H]2[C@@H]3CCc4ccccc4[C@H]3[C@@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)C[C@]2(C)C1=O
• InChI: InChI=1S/C35H43F5O4S/c1-23-21-30-28-16-13-24-9-4-5-10-27(24)31(28)29(22-33(30,2)32(23)41)25-11-14-26(15-12-25)44-18-6-3-7-19-45(42,43)20-8-17-34(36,37)35(38,39)40/h4-5,9-12,14-15,23,28-31H,3,6-8,13,16-22H2,1-2H3/t23-,28+,29-,30+,31-,33+/m1/s1
• InChIKey: AORCVMGSJLAXCK-BNCRFHJESA-N
• XLogP: 8.69
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.78
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 91525550) is (8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@@H]1C[C@H]2[C@@H]3CCc4ccccc4[C@H]3[C@@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)C[C@]2(C)C1=O.

What is the InChIKey of (8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is AORCVMGSJLAXCK-BNCRFHJESA-N. The full InChI is InChI=1S/C35H43F5O4S/c1-23-21-30-28-16-13-24-9-4-5-10-27(24)31(28)29(22-33(30,2)32(23)41)25-11-14-26(15-12-25)44-18-6-3-7-19-45(42,43)20-8-17-34(36,37)35(38,39)40/h4-5,9-12,14-15,23,28-31H,3,6-8,13,16-22H2,1-2H3/t23-,28+,29-,30+,31-,33+/m1/s1.

What are the key properties of (8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 654.78 g/mol, XLogP of 8.69, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,11S,13S,14S,16R)-13,16-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 91525550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).