[3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate

C54H89F5O4S — CID 118912103

About [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate

[3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate (PubChem CID 118912103) has the molecular formula C54H89F5O4S and a molecular weight of 929.36 g/mol. Its IUPAC name is [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate.

Molecular Properties

• Compound Name: [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate
• PubChem CID: 118912103
• Molecular Formula: C54H89F5O4S
• Molecular Weight: 929.36 g/mol
• Exact Mass: 928.64
• IUPAC Name: [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C
• InChI: InChI=1S/C54H89F5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-31-50(61)63-49-35-34-48-51-43(41-44-42-45(60)32-33-46(44)47(51)36-38-52(48,49)2)30-26-23-20-19-22-25-28-39-64(62)40-29-37-53(55,56)54(57,58)59/h32-33,42-43,47-49,51,60H,3-31,34-41H2,1-2H3
• InChIKey: ORZZBBODIVHPSJ-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.36
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	1
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 [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate?

The IUPAC name of [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate (CID 118912103) is [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate.

What is the SMILES notation for [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate?

The canonical SMILES for [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.

What is the InChIKey of [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate?

The InChIKey is ORZZBBODIVHPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H89F5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-31-50(61)63-49-35-34-48-51-43(41-44-42-45(60)32-33-46(44)47(51)36-38-52(48,49)2)30-26-23-20-19-22-25-28-39-64(62)40-29-37-53(55,56)54(57,58)59/h32-33,42-43,47-49,51,60H,3-31,34-41H2,1-2H3.

What are the key properties of [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate?

[3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate has a molecular weight of 929.36 g/mol, XLogP of 17.06, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] docosanoate is sourced from PubChem (CID 118912103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).