dibenzyl [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate

C40H48F5O6PS — CID 162131952

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

dibenzyl [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate (PubChem CID 162131952) has the molecular formula C40H48F5O6PS and a molecular weight of 782.85 g/mol. Its IUPAC name is dibenzyl [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate.

Molecular Properties

• Compound Name: dibenzyl [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate
• PubChem CID: 162131952
• Molecular Formula: C40H48F5O6PS
• Molecular Weight: 782.85 g/mol
• Exact Mass: 782.28
• IUPAC Name: dibenzyl [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate
• SMILES: C[C@]12CC[C@@H]3c4ccc(OP(=O)(OCc5ccccc5)OCc5ccccc5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
• InChI: InChI=1S/C40H48F5O6PS/c1-38-21-19-34-33-16-15-32(51-52(47,49-26-28-10-4-2-5-11-28)50-27-29-12-6-3-7-13-29)25-31(33)24-30(37(34)35(38)17-18-36(38)46)14-8-22-53(48)23-9-20-39(41,42)40(43,44)45/h2-7,10-13,15-16,25,30,34-37,46H,8-9,14,17-24,26-27H2,1H3/t30-,34-,35+,36+,37-,38+,53?/m1/s1
• InChIKey: QTOQBQMOHJLKSF-FVUDTQLWSA-N
• XLogP: 10.56
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.85
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate?

The IUPAC name of dibenzyl [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate (CID 162131952) is dibenzyl [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate.

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

The canonical SMILES for dibenzyl [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate is C[C@]12CC[C@@H]3c4ccc(OP(=O)(OCc5ccccc5)OCc5ccccc5)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.

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

The InChIKey is QTOQBQMOHJLKSF-FVUDTQLWSA-N. The full InChI is InChI=1S/C40H48F5O6PS/c1-38-21-19-34-33-16-15-32(51-52(47,49-26-28-10-4-2-5-11-28)50-27-29-12-6-3-7-13-29)25-31(33)24-30(37(34)35(38)17-18-36(38)46)14-8-22-53(48)23-9-20-39(41,42)40(43,44)45/h2-7,10-13,15-16,25,30,34-37,46H,8-9,14,17-24,26-27H2,1H3/t30-,34-,35+,36+,37-,38+,53?/m1/s1.

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

dibenzyl [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate has a molecular weight of 782.85 g/mol, XLogP of 10.56, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] phosphate is sourced from PubChem (CID 162131952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).