3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate

C37H36F5NO5 — CID 50899053

About 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate

3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate (PubChem CID 50899053) has the molecular formula C37H36F5NO5 and a molecular weight of 669.69 g/mol. Its IUPAC name is 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate
• PubChem CID: 50899053
• Molecular Formula: C37H36F5NO5
• Molecular Weight: 669.69 g/mol
• Exact Mass: 669.25
• IUPAC Name: 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate
• SMILES: COc1ccc(NC(=O)OCC#Cc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
• InChI: InChI=1S/C37H36F5NO5/c1-34-21-30(23-7-5-22(6-8-23)4-3-19-48-33(45)43-25-10-13-27(47-2)14-11-25)32-28-16-12-26(44)20-24(28)9-15-29(32)31(34)17-18-35(34,46)36(38,39)37(40,41)42/h5-8,10-11,13-14,20,29-31,46H,9,12,15-19,21H2,1-2H3,(H,43,45)/t29?,30-,31?,34+,35+/m1/s1
• InChIKey: FIIWKGVNTQLEGP-DBKASDSYSA-N
• XLogP: 8.12
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.69
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate?

The IUPAC name of 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate (CID 50899053) is 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate.

What is the SMILES notation for 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate?

The canonical SMILES for 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)OCC#Cc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1.

What is the InChIKey of 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate?

The InChIKey is FIIWKGVNTQLEGP-DBKASDSYSA-N. The full InChI is InChI=1S/C37H36F5NO5/c1-34-21-30(23-7-5-22(6-8-23)4-3-19-48-33(45)43-25-10-13-27(47-2)14-11-25)32-28-16-12-26(44)20-24(28)9-15-29(32)31(34)17-18-35(34,46)36(38,39)37(40,41)42/h5-8,10-11,13-14,20,29-31,46H,9,12,15-19,21H2,1-2H3,(H,43,45)/t29?,30-,31?,34+,35+/m1/s1.

What are the key properties of 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate?

3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate has a molecular weight of 669.69 g/mol, XLogP of 8.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 50899053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).