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

C37H39F5N2O3 — CID 88918148

IUPAC(11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC12C[C@H](c3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)C3=C4CCC(=O)C=C4CCC3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H39F5N2O3/c1-34-22-30(23-7-9-24(10-8-23)33(46)44-19-17-43(18-20-44)26-5-3-2-4-6-26)32-28-14-12-27(45)21-25(28)11-13-29(32)31(34)15-16-35(34,47)36(38,39)37(40,41)42/h2-10,21,29-31,47H,11-20,22H2,1H3/t29?,30-,31+,34?,35+/m1/s1
InChIKeyOUVLPVRZIQIJCZ-QDLMIHBUSA-N
MW654.72 g/mol
LogP7.48
Rot. Bonds4

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

(11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88918148) has the molecular formula C37H39F5N2O3 and a molecular weight of 654.72 g/mol. Its IUPAC name is (11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID88918148
Molecular FormulaC37H39F5N2O3
Molecular Weight654.72 g/mol
Exact Mass654.29
IUPAC Name(11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC12C[C@H](c3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)C3=C4CCC(=O)C=C4CCC3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H39F5N2O3/c1-34-22-30(23-7-9-24(10-8-23)33(46)44-19-17-43(18-20-44)26-5-3-2-4-6-26)32-28-14-12-27(45)21-25(28)11-13-29(32)31(34)15-16-35(34,47)36(38,39)37(40,41)42/h2-10,21,29-31,47H,11-20,22H2,1H3/t29?,30-,31+,34?,35+/m1/s1
InChIKeyOUVLPVRZIQIJCZ-QDLMIHBUSA-N
XLogP7.48
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 88918148) is (11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC12C[C@H](c3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)C3=C4CCC(=O)C=C4CCC3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OUVLPVRZIQIJCZ-QDLMIHBUSA-N. The full InChI is InChI=1S/C37H39F5N2O3/c1-34-22-30(23-7-9-24(10-8-23)33(46)44-19-17-43(18-20-44)26-5-3-2-4-6-26)32-28-14-12-27(45)21-25(28)11-13-29(32)31(34)15-16-35(34,47)36(38,39)37(40,41)42/h2-10,21,29-31,47H,11-20,22H2,1H3/t29?,30-,31+,34?,35+/m1/s1.
What are the key properties of (11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 654.72 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88918148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).