(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C37H41F5N2O2 — CID 89314644

IUPAC(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(CN4CCN(c5ccccc5)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/C37H41F5N2O2/c1-34-22-31(25-9-7-24(8-10-25)23-43-17-19-44(20-18-43)27-5-3-2-4-6-27)33-29-14-12-28(45)21-26(29)11-13-30(33)32(34)15-16-35(34,46)36(38,39)37(40,41)42/h2-10,21,30-32,46H,11-20,22-23H2,1H3/t30-,31+,32-,34-,35+/m0/s1
InChIKeyKCMZNNXENHKJDC-ICDCAOMXSA-N
MW640.74 g/mol
LogP7.84
Rot. Bonds5

About (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 89314644) has the molecular formula C37H41F5N2O2 and a molecular weight of 640.74 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID89314644
Molecular FormulaC37H41F5N2O2
Molecular Weight640.74 g/mol
Exact Mass640.31
IUPAC Name(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(CN4CCN(c5ccccc5)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/C37H41F5N2O2/c1-34-22-31(25-9-7-24(8-10-25)23-43-17-19-44(20-18-43)27-5-3-2-4-6-27)33-29-14-12-28(45)21-26(29)11-13-30(33)32(34)15-16-35(34,46)36(38,39)37(40,41)42/h2-10,21,30-32,46H,11-20,22-23H2,1H3/t30-,31+,32-,34-,35+/m0/s1
InChIKeyKCMZNNXENHKJDC-ICDCAOMXSA-N
XLogP7.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 89314644) is (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(CN4CCN(c5ccccc5)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 (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is KCMZNNXENHKJDC-ICDCAOMXSA-N. The full InChI is InChI=1S/C37H41F5N2O2/c1-34-22-31(25-9-7-24(8-10-25)23-43-17-19-44(20-18-43)27-5-3-2-4-6-27)33-29-14-12-28(45)21-26(29)11-13-30(33)32(34)15-16-35(34,46)36(38,39)37(40,41)42/h2-10,21,30-32,46H,11-20,22-23H2,1H3/t30-,31+,32-,34-,35+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 640.74 g/mol, XLogP of 7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 89314644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).