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-fluorophenyl)carbamate

C36H33F6NO4 — CID 50898953

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-fluorophenyl)carbamate
SMILESC[C@]12C[C@H](c3ccc(C#CCOC(=O)Nc4ccc(F)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H33F6NO4/c1-33-20-29(22-6-4-21(5-7-22)3-2-18-47-32(45)43-25-11-9-24(37)10-12-25)31-27-15-13-26(44)19-23(27)8-14-28(31)30(33)16-17-34(33,46)35(38,39)36(40,41)42/h4-7,9-12,19,28-30,46H,8,13-18,20H2,1H3,(H,43,45)/t28?,29-,30?,33+,34+/m1/s1
InChIKeyPMUXXYWXHGCYAQ-XZCXZHHQSA-N
MW657.65 g/mol
LogP8.25
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-fluorophenyl)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-fluorophenyl)carbamate (PubChem CID 50898953) has the molecular formula C36H33F6NO4 and a molecular weight of 657.65 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-fluorophenyl)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-fluorophenyl)carbamate
PubChem CID50898953
Molecular FormulaC36H33F6NO4
Molecular Weight657.65 g/mol
Exact Mass657.23
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-fluorophenyl)carbamate
SMILESC[C@]12C[C@H](c3ccc(C#CCOC(=O)Nc4ccc(F)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H33F6NO4/c1-33-20-29(22-6-4-21(5-7-22)3-2-18-47-32(45)43-25-11-9-24(37)10-12-25)31-27-15-13-26(44)19-23(27)8-14-28(31)30(33)16-17-34(33,46)35(38,39)36(40,41)42/h4-7,9-12,19,28-30,46H,8,13-18,20H2,1H3,(H,43,45)/t28?,29-,30?,33+,34+/m1/s1
InChIKeyPMUXXYWXHGCYAQ-XZCXZHHQSA-N
XLogP8.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.65
LogP ≤ 58.25
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'}

Analyze 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-fluorophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-fluorophenyl)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-fluorophenyl)carbamate (CID 50898953) 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-fluorophenyl)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-fluorophenyl)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-fluorophenyl)carbamate is C[C@]12C[C@H](c3ccc(C#CCOC(=O)Nc4ccc(F)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
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-fluorophenyl)carbamate?
The InChIKey is PMUXXYWXHGCYAQ-XZCXZHHQSA-N. The full InChI is InChI=1S/C36H33F6NO4/c1-33-20-29(22-6-4-21(5-7-22)3-2-18-47-32(45)43-25-11-9-24(37)10-12-25)31-27-15-13-26(44)19-23(27)8-14-28(31)30(33)16-17-34(33,46)35(38,39)36(40,41)42/h4-7,9-12,19,28-30,46H,8,13-18,20H2,1H3,(H,43,45)/t28?,29-,30?,33+,34+/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-fluorophenyl)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-fluorophenyl)carbamate has a molecular weight of 657.65 g/mol, XLogP of 8.25, 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-fluorophenyl)carbamate is sourced from PubChem (CID 50898953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).