4-[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]phenyl]benzamide

C33H32F5NO3 — CID 53343490

IUPAC4-[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]phenyl]benzamide
SMILESC[C@]12C[C@H](c3ccc(-c4ccc(C(N)=O)cc4)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/c1-30-17-26(20-6-2-18(3-7-20)19-4-8-21(9-5-19)29(39)41)28-24-13-11-23(40)16-22(24)10-12-25(28)27(30)14-15-31(30,42)32(34,35)33(36,37)38/h2-9,16,25-27,42H,10-15,17H2,1H3,(H2,39,41)/t25-,26+,27-,30-,31-/m0/s1
InChIKeyKZLGSOOVVJOKNK-MJBQOYBXSA-N
MW585.61 g/mol
LogP7.28
Rot. Bonds4

About 4-[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]phenyl]benzamide

4-[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]phenyl]benzamide (PubChem CID 53343490) has the molecular formula C33H32F5NO3 and a molecular weight of 585.61 g/mol. Its IUPAC name is 4-[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]phenyl]benzamide.

Molecular Properties

Compound Name4-[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]phenyl]benzamide
PubChem CID53343490
Molecular FormulaC33H32F5NO3
Molecular Weight585.61 g/mol
Exact Mass585.23
IUPAC Name4-[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]phenyl]benzamide
SMILESC[C@]12C[C@H](c3ccc(-c4ccc(C(N)=O)cc4)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/c1-30-17-26(20-6-2-18(3-7-20)19-4-8-21(9-5-19)29(39)41)28-24-13-11-23(40)16-22(24)10-12-25(28)27(30)14-15-31(30,42)32(34,35)33(36,37)38/h2-9,16,25-27,42H,10-15,17H2,1H3,(H2,39,41)/t25-,26+,27-,30-,31-/m0/s1
InChIKeyKZLGSOOVVJOKNK-MJBQOYBXSA-N
XLogP7.28
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[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]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]phenyl]benzamide?
The IUPAC name of 4-[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]phenyl]benzamide (CID 53343490) is 4-[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]phenyl]benzamide.
What is the SMILES notation for 4-[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]phenyl]benzamide?
The canonical SMILES for 4-[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]phenyl]benzamide is C[C@]12C[C@H](c3ccc(-c4ccc(C(N)=O)cc4)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-[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]phenyl]benzamide?
The InChIKey is KZLGSOOVVJOKNK-MJBQOYBXSA-N. The full InChI is InChI=1S/C33H32F5NO3/c1-30-17-26(20-6-2-18(3-7-20)19-4-8-21(9-5-19)29(39)41)28-24-13-11-23(40)16-22(24)10-12-25(28)27(30)14-15-31(30,42)32(34,35)33(36,37)38/h2-9,16,25-27,42H,10-15,17H2,1H3,(H2,39,41)/t25-,26+,27-,30-,31-/m0/s1.
What are the key properties of 4-[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]phenyl]benzamide?
4-[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]phenyl]benzamide has a molecular weight of 585.61 g/mol, XLogP of 7.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]phenyl]benzamide is sourced from PubChem (CID 53343490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).