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

C36H40F5NO2 — CID 89314661

IUPAC(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(CCc1ccccc1)Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C36H40F5NO2/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/h3-11,20,29-31,44H,12-19,21-22H2,1-2H3/t29-,30+,31-,33-,34-/m0/s1
InChIKeySKYYNAUPGSJUJP-FMHBTXFXSA-N
MW613.71 g/mol
LogP8.19
Rot. Bonds7

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

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 89314661) has the molecular formula C36H40F5NO2 and a molecular weight of 613.71 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID89314661
Molecular FormulaC36H40F5NO2
Molecular Weight613.71 g/mol
Exact Mass613.30
IUPAC Name(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(CCc1ccccc1)Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C36H40F5NO2/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/h3-11,20,29-31,44H,12-19,21-22H2,1-2H3/t29-,30+,31-,33-,34-/m0/s1
InChIKeySKYYNAUPGSJUJP-FMHBTXFXSA-N
XLogP8.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 89314661) is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CN(CCc1ccccc1)Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SKYYNAUPGSJUJP-FMHBTXFXSA-N. The full InChI is InChI=1S/C36H40F5NO2/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/h3-11,20,29-31,44H,12-19,21-22H2,1-2H3/t29-,30+,31-,33-,34-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 613.71 g/mol, XLogP of 8.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-phenylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 89314661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).