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

C37H42F5N3O2 — CID 53346350

IUPAC(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[[4-(pyridin-2-ylmethyl)piperazin-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(Cc5ccccn5)CC4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H42F5N3O2/c1-34-21-31(25-7-5-24(6-8-25)22-44-16-18-45(19-17-44)23-27-4-2-3-15-43-27)33-29-12-10-28(46)20-26(29)9-11-30(33)32(34)13-14-35(34,47)36(38,39)37(40,41)42/h2-8,15,20,30-32,47H,9-14,16-19,21-23H2,1H3/t30?,31-,32?,34+,35+/m1/s1
InChIKeyDGFYMRJTJZXJBQ-LUYNFMCKSA-N
MW655.75 g/mol
LogP7.23
Rot. Bonds6

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

(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 53346350) has the molecular formula C37H42F5N3O2 and a molecular weight of 655.75 g/mol. Its IUPAC name is (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID53346350
Molecular FormulaC37H42F5N3O2
Molecular Weight655.75 g/mol
Exact Mass655.32
IUPAC Name(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[[4-(pyridin-2-ylmethyl)piperazin-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(Cc5ccccn5)CC4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H42F5N3O2/c1-34-21-31(25-7-5-24(6-8-25)22-44-16-18-45(19-17-44)23-27-4-2-3-15-43-27)33-29-12-10-28(46)20-26(29)9-11-30(33)32(34)13-14-35(34,47)36(38,39)37(40,41)42/h2-8,15,20,30-32,47H,9-14,16-19,21-23H2,1H3/t30?,31-,32?,34+,35+/m1/s1
InChIKeyDGFYMRJTJZXJBQ-LUYNFMCKSA-N
XLogP7.23
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 53346350) is (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[[4-(pyridin-2-ylmethyl)piperazin-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 (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[[4-(pyridin-2-ylmethyl)piperazin-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(Cc5ccccn5)CC4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is DGFYMRJTJZXJBQ-LUYNFMCKSA-N. The full InChI is InChI=1S/C37H42F5N3O2/c1-34-21-31(25-7-5-24(6-8-25)22-44-16-18-45(19-17-44)23-27-4-2-3-15-43-27)33-29-12-10-28(46)20-26(29)9-11-30(33)32(34)13-14-35(34,47)36(38,39)37(40,41)42/h2-8,15,20,30-32,47H,9-14,16-19,21-23H2,1H3/t30?,31-,32?,34+,35+/m1/s1.
What are the key properties of (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 655.75 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 53346350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).