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-methylphenyl)carbamate

C37H36F5NO4 — CID 50898851

IUPAC3-[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-methylphenyl)carbamate
SMILESCc1ccc(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
InChIInChI=1S/C37H36F5NO4/c1-22-5-12-26(13-6-22)43-33(45)47-19-3-4-23-7-9-24(10-8-23)30-21-34(2)31(17-18-35(34,46)36(38,39)37(40,41)42)29-15-11-25-20-27(44)14-16-28(25)32(29)30/h5-10,12-13,20,29-31,46H,11,14-19,21H2,1-2H3,(H,43,45)/t29?,30-,31?,34+,35+/m1/s1
InChIKeyHWBQQDWRJMLXAE-DBKASDSYSA-N
MW653.69 g/mol
LogP8.42
Rot. Bonds4

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-methylphenyl)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-methylphenyl)carbamate (PubChem CID 50898851) has the molecular formula C37H36F5NO4 and a molecular weight of 653.69 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-methylphenyl)carbamate.

Molecular Properties

Compound Name3-[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-methylphenyl)carbamate
PubChem CID50898851
Molecular FormulaC37H36F5NO4
Molecular Weight653.69 g/mol
Exact Mass653.26
IUPAC Name3-[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-methylphenyl)carbamate
SMILESCc1ccc(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
InChIInChI=1S/C37H36F5NO4/c1-22-5-12-26(13-6-22)43-33(45)47-19-3-4-23-7-9-24(10-8-23)30-21-34(2)31(17-18-35(34,46)36(38,39)37(40,41)42)29-15-11-25-20-27(44)14-16-28(25)32(29)30/h5-10,12-13,20,29-31,46H,11,14-19,21H2,1-2H3,(H,43,45)/t29?,30-,31?,34+,35+/m1/s1
InChIKeyHWBQQDWRJMLXAE-DBKASDSYSA-N
XLogP8.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.69
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-methylphenyl)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-methylphenyl)carbamate (CID 50898851) 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-methylphenyl)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-methylphenyl)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-methylphenyl)carbamate is Cc1ccc(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-methylphenyl)carbamate?
The InChIKey is HWBQQDWRJMLXAE-DBKASDSYSA-N. The full InChI is InChI=1S/C37H36F5NO4/c1-22-5-12-26(13-6-22)43-33(45)47-19-3-4-23-7-9-24(10-8-23)30-21-34(2)31(17-18-35(34,46)36(38,39)37(40,41)42)29-15-11-25-20-27(44)14-16-28(25)32(29)30/h5-10,12-13,20,29-31,46H,11,14-19,21H2,1-2H3,(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-methylphenyl)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-methylphenyl)carbamate has a molecular weight of 653.69 g/mol, XLogP of 8.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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-methylphenyl)carbamate is sourced from PubChem (CID 50898851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).