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-phenylbenzamide

C33H32F5NO3 — CID 53345385

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-phenylbenzamide
SMILESC[C@]12C[C@H](c3ccc(C(=O)Nc4ccccc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H32F5NO3/c1-30-18-26(19-7-9-20(10-8-19)29(41)39-22-5-3-2-4-6-22)28-24-14-12-23(40)17-21(24)11-13-25(28)27(30)15-16-31(30,42)32(34,35)33(36,37)38/h2-10,17,25-27,42H,11-16,18H2,1H3,(H,39,41)/t25-,26+,27-,30-,31-/m0/s1
InChIKeyDVPLLNNKENJOMU-MJBQOYBXSA-N
MW585.61 g/mol
LogP7.77
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-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-phenylbenzamide (PubChem CID 53345385) has the molecular formula C33H32F5NO3 and a molecular weight of 585.61 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-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-phenylbenzamide
PubChem CID53345385
Molecular FormulaC33H32F5NO3
Molecular Weight585.61 g/mol
Exact Mass585.23
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-phenylbenzamide
SMILESC[C@]12C[C@H](c3ccc(C(=O)Nc4ccccc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H32F5NO3/c1-30-18-26(19-7-9-20(10-8-19)29(41)39-22-5-3-2-4-6-22)28-24-14-12-23(40)17-21(24)11-13-25(28)27(30)15-16-31(30,42)32(34,35)33(36,37)38/h2-10,17,25-27,42H,11-16,18H2,1H3,(H,39,41)/t25-,26+,27-,30-,31-/m0/s1
InChIKeyDVPLLNNKENJOMU-MJBQOYBXSA-N
XLogP7.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 57.77
H-Bond Donors ≤ 52
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-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-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-phenylbenzamide (CID 53345385) 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-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-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-phenylbenzamide is C[C@]12C[C@H](c3ccc(C(=O)Nc4ccccc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.
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-phenylbenzamide?
The InChIKey is DVPLLNNKENJOMU-MJBQOYBXSA-N. The full InChI is InChI=1S/C33H32F5NO3/c1-30-18-26(19-7-9-20(10-8-19)29(41)39-22-5-3-2-4-6-22)28-24-14-12-23(40)17-21(24)11-13-25(28)27(30)15-16-31(30,42)32(34,35)33(36,37)38/h2-10,17,25-27,42H,11-16,18H2,1H3,(H,39,41)/t25-,26+,27-,30-,31-/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-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-phenylbenzamide has a molecular weight of 585.61 g/mol, XLogP of 7.77, 4 rotatable bonds, 2 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-phenylbenzamide is sourced from PubChem (CID 53345385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).