4-[(11R,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-(4-methoxyphenyl)benzamide

C34H34F5NO4 — CID 88917957

IUPAC4-[(11R,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-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc([C@H]3CC4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C34H34F5NO4/c1-31-18-27(19-3-5-20(6-4-19)30(42)40-22-8-11-24(44-2)12-9-22)29-25-14-10-23(41)17-21(25)7-13-26(29)28(31)15-16-32(31,43)33(35,36)34(37,38)39/h3-6,8-9,11-12,17,26-28,43H,7,10,13-16,18H2,1-2H3,(H,40,42)/t26?,27-,28+,31?,32+/m1/s1
InChIKeyUVWZCVPEHHPSHW-BEASZTTDSA-N
MW615.64 g/mol
LogP7.78
Rot. Bonds5

About 4-[(11R,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-(4-methoxyphenyl)benzamide

4-[(11R,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-(4-methoxyphenyl)benzamide (PubChem CID 88917957) has the molecular formula C34H34F5NO4 and a molecular weight of 615.64 g/mol. Its IUPAC name is 4-[(11R,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-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[(11R,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-(4-methoxyphenyl)benzamide
PubChem CID88917957
Molecular FormulaC34H34F5NO4
Molecular Weight615.64 g/mol
Exact Mass615.24
IUPAC Name4-[(11R,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-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc([C@H]3CC4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C34H34F5NO4/c1-31-18-27(19-3-5-20(6-4-19)30(42)40-22-8-11-24(44-2)12-9-22)29-25-14-10-23(41)17-21(25)7-13-26(29)28(31)15-16-32(31,43)33(35,36)34(37,38)39/h3-6,8-9,11-12,17,26-28,43H,7,10,13-16,18H2,1-2H3,(H,40,42)/t26?,27-,28+,31?,32+/m1/s1
InChIKeyUVWZCVPEHHPSHW-BEASZTTDSA-N
XLogP7.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.64
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(11R,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-(4-methoxyphenyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(11R,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-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[(11R,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-(4-methoxyphenyl)benzamide (CID 88917957) is 4-[(11R,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-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[(11R,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-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[(11R,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-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc([C@H]3CC4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1.
What is the InChIKey of 4-[(11R,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-(4-methoxyphenyl)benzamide?
The InChIKey is UVWZCVPEHHPSHW-BEASZTTDSA-N. The full InChI is InChI=1S/C34H34F5NO4/c1-31-18-27(19-3-5-20(6-4-19)30(42)40-22-8-11-24(44-2)12-9-22)29-25-14-10-23(41)17-21(25)7-13-26(29)28(31)15-16-32(31,43)33(35,36)34(37,38)39/h3-6,8-9,11-12,17,26-28,43H,7,10,13-16,18H2,1-2H3,(H,40,42)/t26?,27-,28+,31?,32+/m1/s1.
What are the key properties of 4-[(11R,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-(4-methoxyphenyl)benzamide?
4-[(11R,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-(4-methoxyphenyl)benzamide has a molecular weight of 615.64 g/mol, XLogP of 7.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11R,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-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 88917957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).