(11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C36H42F5NO2 — CID 88915445

IUPAC(11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCN(CCc1ccccc1)Cc1ccc(C2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4C23)cc1
InChIInChI=1S/C36H42F5NO2/c1-33-21-30(25-10-8-24(9-11-25)22-42(2)19-17-23-6-4-3-5-7-23)32-28-15-13-27(43)20-26(28)12-14-29(32)31(33)16-18-34(33,44)35(37,38)36(39,40)41/h3-11,20,28-32,44H,12-19,21-22H2,1-2H3/t28?,29?,30?,31?,32?,33-,34-/m0/s1
InChIKeyKZKSAYJOOUINMU-IEGBJMHZSA-N
MW615.73 g/mol
LogP8.13
Rot. Bonds7

About (11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88915445) has the molecular formula C36H42F5NO2 and a molecular weight of 615.73 g/mol. Its IUPAC name is (11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID88915445
Molecular FormulaC36H42F5NO2
Molecular Weight615.73 g/mol
Exact Mass615.31
IUPAC Name(11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCN(CCc1ccccc1)Cc1ccc(C2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4C23)cc1
InChIInChI=1S/C36H42F5NO2/c1-33-21-30(25-10-8-24(9-11-25)22-42(2)19-17-23-6-4-3-5-7-23)32-28-15-13-27(43)20-26(28)12-14-29(32)31(33)16-18-34(33,44)35(37,38)36(39,40)41/h3-11,20,28-32,44H,12-19,21-22H2,1-2H3/t28?,29?,30?,31?,32?,33-,34-/m0/s1
InChIKeyKZKSAYJOOUINMU-IEGBJMHZSA-N
XLogP8.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 88915445) is (11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is CN(CCc1ccccc1)Cc1ccc(C2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4C23)cc1.
What is the InChIKey of (11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is KZKSAYJOOUINMU-IEGBJMHZSA-N. The full InChI is InChI=1S/C36H42F5NO2/c1-33-21-30(25-10-8-24(9-11-25)22-42(2)19-17-23-6-4-3-5-7-23)32-28-15-13-27(43)20-26(28)12-14-29(32)31(33)16-18-34(33,44)35(37,38)36(39,40)41/h3-11,20,28-32,44H,12-19,21-22H2,1-2H3/t28?,29?,30?,31?,32?,33-,34-/m0/s1.
What are the key properties of (11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 615.73 g/mol, XLogP of 8.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88915445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).