(6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol

C33H47F5O3S — CID 42621178

About (6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol

(6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol (PubChem CID 42621178) has the molecular formula C33H47F5O3S and a molecular weight of 618.79 g/mol. Its IUPAC name is (6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol.

Molecular Properties

• Compound Name: (6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol
• PubChem CID: 42621178
• Molecular Formula: C33H47F5O3S
• Molecular Weight: 618.79 g/mol
• Exact Mass: 618.32
• IUPAC Name: (6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol
• SMILES: C=C1[C@H](O)CC2C3C(CC[C@]12C)c1ccc(O)cc1[C@@H](O)C3CCCCCCCCCSCCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C33H47F5O3S/c1-21-28(40)20-27-29-24(14-16-31(21,27)2)23-13-12-22(39)19-26(23)30(41)25(29)11-8-6-4-3-5-7-9-17-42-18-10-15-32(34,35)33(36,37)38/h12-13,19,24-25,27-30,39-41H,1,3-11,14-18,20H2,2H3/t24?,25?,27?,28-,29?,30+,31-/m1/s1
• InChIKey: FKSHHPXYTXZRJK-ZYHXMXRPSA-N
• XLogP: 9.32
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.79
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol?

The IUPAC name of (6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol (CID 42621178) is (6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol.

What is the SMILES notation for (6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol?

The canonical SMILES for (6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol is C=C1[C@H](O)CC2C3C(CC[C@]12C)c1ccc(O)cc1[C@@H](O)C3CCCCCCCCCSCCCC(F)(F)C(F)(F)F.

What is the InChIKey of (6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol?

The InChIKey is FKSHHPXYTXZRJK-ZYHXMXRPSA-N. The full InChI is InChI=1S/C33H47F5O3S/c1-21-28(40)20-27-29-24(14-16-31(21,27)2)23-13-12-22(39)19-26(23)30(41)25(29)11-8-6-4-3-5-7-9-17-42-18-10-15-32(34,35)33(36,37)38/h12-13,19,24-25,27-30,39-41H,1,3-11,14-18,20H2,2H3/t24?,25?,27?,28-,29?,30+,31-/m1/s1.

What are the key properties of (6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol?

(6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol has a molecular weight of 618.79 g/mol, XLogP of 9.32, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6,16-triol is sourced from PubChem (CID 42621178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).