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-(3-methoxyphenyl)benzamide

C34H34F5NO4 — CID 53345387

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-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(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)c1
InChIInChI=1S/C34H34F5NO4/c1-31-18-27(19-6-8-20(9-7-19)30(42)40-22-4-3-5-24(17-22)44-2)29-25-13-11-23(41)16-21(25)10-12-26(29)28(31)14-15-32(31,43)33(35,36)34(37,38)39/h3-9,16-17,26-28,43H,10-15,18H2,1-2H3,(H,40,42)/t26-,27+,28-,31-,32-/m0/s1
InChIKeyKRBSGXWQPYUBAW-WFZWGZKUSA-N
MW615.64 g/mol
LogP7.78
Rot. Bonds5

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-(3-methoxyphenyl)benzamide

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-(3-methoxyphenyl)benzamide (PubChem CID 53345387) has the molecular formula C34H34F5NO4 and a molecular weight of 615.64 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-(3-methoxyphenyl)benzamide.

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-(3-methoxyphenyl)benzamide
PubChem CID53345387
Molecular FormulaC34H34F5NO4
Molecular Weight615.64 g/mol
Exact Mass615.24
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-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(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)c1
InChIInChI=1S/C34H34F5NO4/c1-31-18-27(19-6-8-20(9-7-19)30(42)40-22-4-3-5-24(17-22)44-2)29-25-13-11-23(41)16-21(25)10-12-26(29)28(31)14-15-32(31,43)33(35,36)34(37,38)39/h3-9,16-17,26-28,43H,10-15,18H2,1-2H3,(H,40,42)/t26-,27+,28-,31-,32-/m0/s1
InChIKeyKRBSGXWQPYUBAW-WFZWGZKUSA-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-[(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-(3-methoxyphenyl)benzamide 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-(3-methoxyphenyl)benzamide?
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-(3-methoxyphenyl)benzamide (CID 53345387) 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-(3-methoxyphenyl)benzamide.
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-(3-methoxyphenyl)benzamide?
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-(3-methoxyphenyl)benzamide is COc1cccc(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)c1.
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-(3-methoxyphenyl)benzamide?
The InChIKey is KRBSGXWQPYUBAW-WFZWGZKUSA-N. The full InChI is InChI=1S/C34H34F5NO4/c1-31-18-27(19-6-8-20(9-7-19)30(42)40-22-4-3-5-24(17-22)44-2)29-25-13-11-23(41)16-21(25)10-12-26(29)28(31)14-15-32(31,43)33(35,36)34(37,38)39/h3-9,16-17,26-28,43H,10-15,18H2,1-2H3,(H,40,42)/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-(3-methoxyphenyl)benzamide?
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-(3-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-[(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-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 53345387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).