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]-N-methyl-N-phenylbenzamide

C34H34F5NO3 — CID 53345597

IUPAC4-[(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]-N-methyl-N-phenylbenzamide
SMILESCN(C(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1)c1ccccc1
InChIInChI=1S/C34H34F5NO3/c1-31-19-27(20-8-10-21(11-9-20)30(42)40(2)23-6-4-3-5-7-23)29-25-15-13-24(41)18-22(25)12-14-26(29)28(31)16-17-32(31,43)33(35,36)34(37,38)39/h3-11,18,26-28,43H,12-17,19H2,1-2H3/t26-,27+,28-,31-,32-/m0/s1
InChIKeyNXWSRXOELVFFJH-WFZWGZKUSA-N
MW599.64 g/mol
LogP7.79
Rot. Bonds4

About 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]-N-methyl-N-phenylbenzamide

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]-N-methyl-N-phenylbenzamide (PubChem CID 53345597) has the molecular formula C34H34F5NO3 and a molecular weight of 599.64 g/mol. Its IUPAC name is 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]-N-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(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]-N-methyl-N-phenylbenzamide
PubChem CID53345597
Molecular FormulaC34H34F5NO3
Molecular Weight599.64 g/mol
Exact Mass599.25
IUPAC Name4-[(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]-N-methyl-N-phenylbenzamide
SMILESCN(C(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1)c1ccccc1
InChIInChI=1S/C34H34F5NO3/c1-31-19-27(20-8-10-21(11-9-20)30(42)40(2)23-6-4-3-5-7-23)29-25-15-13-24(41)18-22(25)12-14-26(29)28(31)16-17-32(31,43)33(35,36)34(37,38)39/h3-11,18,26-28,43H,12-17,19H2,1-2H3/t26-,27+,28-,31-,32-/m0/s1
InChIKeyNXWSRXOELVFFJH-WFZWGZKUSA-N
XLogP7.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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]-N-methyl-N-phenylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-methyl-N-phenylbenzamide?
The IUPAC name of 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]-N-methyl-N-phenylbenzamide (CID 53345597) is 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]-N-methyl-N-phenylbenzamide.
What is the SMILES notation for 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]-N-methyl-N-phenylbenzamide?
The canonical SMILES for 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]-N-methyl-N-phenylbenzamide is CN(C(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1)c1ccccc1.
What is the InChIKey of 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]-N-methyl-N-phenylbenzamide?
The InChIKey is NXWSRXOELVFFJH-WFZWGZKUSA-N. The full InChI is InChI=1S/C34H34F5NO3/c1-31-19-27(20-8-10-21(11-9-20)30(42)40(2)23-6-4-3-5-7-23)29-25-15-13-24(41)18-22(25)12-14-26(29)28(31)16-17-32(31,43)33(35,36)34(37,38)39/h3-11,18,26-28,43H,12-17,19H2,1-2H3/t26-,27+,28-,31-,32-/m0/s1.
What are the key properties of 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]-N-methyl-N-phenylbenzamide?
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]-N-methyl-N-phenylbenzamide has a molecular weight of 599.64 g/mol, XLogP of 7.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-methyl-N-phenylbenzamide is sourced from PubChem (CID 53345597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).