N-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide

C35H35F5N2O4 — CID 53346238

IUPACN-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C35H35F5N2O4/c1-19(43)41-23-8-10-24(11-9-23)42-31(45)21-5-3-20(4-6-21)28-18-32(2)29(15-16-33(32,46)34(36,37)35(38,39)40)27-13-7-22-17-25(44)12-14-26(22)30(27)28/h3-6,8-11,17,27-29,46H,7,12-16,18H2,1-2H3,(H,41,43)(H,42,45)/t27-,28+,29-,32-,33-/m0/s1
InChIKeyZNSAXLMCYTWHJA-IUBAKRFESA-N
MW642.67 g/mol
LogP7.73
Rot. Bonds5

About N-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide

N-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide (PubChem CID 53346238) has the molecular formula C35H35F5N2O4 and a molecular weight of 642.67 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide
PubChem CID53346238
Molecular FormulaC35H35F5N2O4
Molecular Weight642.67 g/mol
Exact Mass642.25
IUPAC NameN-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C35H35F5N2O4/c1-19(43)41-23-8-10-24(11-9-23)42-31(45)21-5-3-20(4-6-21)28-18-32(2)29(15-16-33(32,46)34(36,37)35(38,39)40)27-13-7-22-17-25(44)12-14-26(22)30(27)28/h3-6,8-11,17,27-29,46H,7,12-16,18H2,1-2H3,(H,41,43)(H,42,45)/t27-,28+,29-,32-,33-/m0/s1
InChIKeyZNSAXLMCYTWHJA-IUBAKRFESA-N
XLogP7.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide?
The IUPAC name of N-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide (CID 53346238) is N-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide.
What is the SMILES notation for N-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide?
The canonical SMILES for N-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide is CC(=O)Nc1ccc(NC(=O)c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide?
The InChIKey is ZNSAXLMCYTWHJA-IUBAKRFESA-N. The full InChI is InChI=1S/C35H35F5N2O4/c1-19(43)41-23-8-10-24(11-9-23)42-31(45)21-5-3-20(4-6-21)28-18-32(2)29(15-16-33(32,46)34(36,37)35(38,39)40)27-13-7-22-17-25(44)12-14-26(22)30(27)28/h3-6,8-11,17,27-29,46H,7,12-16,18H2,1-2H3,(H,41,43)(H,42,45)/t27-,28+,29-,32-,33-/m0/s1.
What are the key properties of N-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide?
N-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide has a molecular weight of 642.67 g/mol, XLogP of 7.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-4-[(8S,11R,13S,14S,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]benzamide is sourced from PubChem (CID 53346238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).