[(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate

C36H56F5O8PS — CID 162460776

About [(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate

[(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate (PubChem CID 162460776) has the molecular formula C36H56F5O8PS and a molecular weight of 774.87 g/mol. Its IUPAC name is [(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate
• PubChem CID: 162460776
• Molecular Formula: C36H56F5O8PS
• Molecular Weight: 774.87 g/mol
• Exact Mass: 774.34
• IUPAC Name: [(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate
• SMILES: COCCOCOP(=O)(O)Oc1ccc2c(c1)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1C2CC[C@]2(C)[C@@H](O)CC[C@@H]12
• InChI: InChI=1S/C36H56F5O8PS/c1-34-18-16-30-29-13-12-28(49-50(43,44)48-25-47-20-19-46-2)24-27(29)23-26(33(30)31(34)14-15-32(34)42)11-8-6-4-3-5-7-9-21-51(45)22-10-17-35(37,38)36(39,40)41/h12-13,24,26,30-33,42H,3-11,14-23,25H2,1-2H3,(H,43,44)/t26-,30?,31+,32+,33-,34+,51?/m1/s1
• InChIKey: ILAKDTIXWRUQBE-XCWNWWQYSA-N
• XLogP: 9.09
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.87
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate?

The IUPAC name of [(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate (CID 162460776) is [(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate.

What is the SMILES notation for [(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate?

The canonical SMILES for [(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate is COCCOCOP(=O)(O)Oc1ccc2c(c1)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1C2CC[C@]2(C)[C@@H](O)CC[C@@H]12.

What is the InChIKey of [(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate?

The InChIKey is ILAKDTIXWRUQBE-XCWNWWQYSA-N. The full InChI is InChI=1S/C36H56F5O8PS/c1-34-18-16-30-29-13-12-28(49-50(43,44)48-25-47-20-19-46-2)24-27(29)23-26(33(30)31(34)14-15-32(34)42)11-8-6-4-3-5-7-9-21-51(45)22-10-17-35(37,38)36(39,40)41/h12-13,24,26,30-33,42H,3-11,14-23,25H2,1-2H3,(H,43,44)/t26-,30?,31+,32+,33-,34+,51?/m1/s1.

What are the key properties of [(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate?

[(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate has a molecular weight of 774.87 g/mol, XLogP of 9.09, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate is sourced from PubChem (CID 162460776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).