[(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate

C33H44F5NO6S — CID 176870718

About [(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate

[(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate (PubChem CID 176870718) has the molecular formula C33H44F5NO6S and a molecular weight of 677.77 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate.

Molecular Properties

• Compound Name: [(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate
• PubChem CID: 176870718
• Molecular Formula: C33H44F5NO6S
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.28
• IUPAC Name: [(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate
• SMILES: COc1cc2c(cc1OC(=O)OC1CCN(C)C1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C33H44F5NO6S/c1-31-12-9-23-24-18-26(43-3)27(45-30(41)44-22-10-13-39(2)19-22)17-21(24)16-20(29(23)25(31)7-8-28(31)40)6-4-14-46(42)15-5-11-32(34,35)33(36,37)38/h17-18,20,22-23,25,29H,4-16,19H2,1-3H3/t20-,22?,23-,25+,29-,31+,46?/m1/s1
• InChIKey: IJGFKHCCPYVUOQ-YEMPCMRCSA-N
• XLogP: 7.07
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate?

The IUPAC name of [(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate (CID 176870718) is [(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate.

What is the SMILES notation for [(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate?

The canonical SMILES for [(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate is COc1cc2c(cc1OC(=O)OC1CCN(C)C1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.

What is the InChIKey of [(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate?

The InChIKey is IJGFKHCCPYVUOQ-YEMPCMRCSA-N. The full InChI is InChI=1S/C33H44F5NO6S/c1-31-12-9-23-24-18-26(43-3)27(45-30(41)44-22-10-13-39(2)19-22)17-21(24)16-20(29(23)25(31)7-8-28(31)40)6-4-14-46(42)15-5-11-32(34,35)33(36,37)38/h17-18,20,22-23,25,29H,4-16,19H2,1-3H3/t20-,22?,23-,25+,29-,31+,46?/m1/s1.

What are the key properties of [(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate?

[(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate has a molecular weight of 677.77 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (1-methylpyrrolidin-3-yl) carbonate is sourced from PubChem (CID 176870718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).