[(7R,8R,9S,13S,14S)-16-fluoro-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

C32H41F6NO5S — CID 176870930

IUPAC[(7R,8R,9S,13S,14S)-16-fluoro-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
SMILESCN1CCC(OC(=O)Oc2ccc3c(c2)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]2[C@@H]3CC[C@]3(C)C(=O)C(F)C[C@@H]23)C1
InChIInChI=1S/C32H41F6NO5S/c1-30-11-8-24-23-7-6-21(43-29(41)44-22-9-12-39(2)18-22)16-20(23)15-19(27(24)25(30)17-26(33)28(30)40)5-3-13-45(42)14-4-10-31(34,35)32(36,37)38/h6-7,16,19,22,24-27H,3-5,8-15,17-18H2,1-2H3/t19-,22?,24-,25+,26?,27-,30+,45?/m1/s1
InChIKeyQTSVGYDJWCLPDS-SIPKFWANSA-N
MW665.74 g/mol
LogP7.01
Rot. Bonds10

About [(7R,8R,9S,13S,14S)-16-fluoro-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)-16-fluoro-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 176870930) has the molecular formula C32H41F6NO5S and a molecular weight of 665.74 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S)-16-fluoro-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)-16-fluoro-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 CID176870930
Molecular FormulaC32H41F6NO5S
Molecular Weight665.74 g/mol
Exact Mass665.26
IUPAC Name[(7R,8R,9S,13S,14S)-16-fluoro-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
SMILESCN1CCC(OC(=O)Oc2ccc3c(c2)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]2[C@@H]3CC[C@]3(C)C(=O)C(F)C[C@@H]23)C1
InChIInChI=1S/C32H41F6NO5S/c1-30-11-8-24-23-7-6-21(43-29(41)44-22-9-12-39(2)18-22)16-20(23)15-19(27(24)25(30)17-26(33)28(30)40)5-3-13-45(42)14-4-10-31(34,35)32(36,37)38/h6-7,16,19,22,24-27H,3-5,8-15,17-18H2,1-2H3/t19-,22?,24-,25+,26?,27-,30+,45?/m1/s1
InChIKeyQTSVGYDJWCLPDS-SIPKFWANSA-N
XLogP7.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.74
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(7R,8R,9S,13S,14S)-16-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S)-16-fluoro-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)-16-fluoro-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 176870930) is [(7R,8R,9S,13S,14S)-16-fluoro-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)-16-fluoro-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)-16-fluoro-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 CN1CCC(OC(=O)Oc2ccc3c(c2)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]2[C@@H]3CC[C@]3(C)C(=O)C(F)C[C@@H]23)C1.
What is the InChIKey of [(7R,8R,9S,13S,14S)-16-fluoro-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 QTSVGYDJWCLPDS-SIPKFWANSA-N. The full InChI is InChI=1S/C32H41F6NO5S/c1-30-11-8-24-23-7-6-21(43-29(41)44-22-9-12-39(2)18-22)16-20(23)15-19(27(24)25(30)17-26(33)28(30)40)5-3-13-45(42)14-4-10-31(34,35)32(36,37)38/h6-7,16,19,22,24-27H,3-5,8-15,17-18H2,1-2H3/t19-,22?,24-,25+,26?,27-,30+,45?/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S)-16-fluoro-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)-16-fluoro-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 665.74 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S)-16-fluoro-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 176870930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).