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

C31H36F5NO3 — CID 53345390

IUPAC(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(CN4CCOCC4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H36F5NO3/c1-28-17-25(20-4-2-19(3-5-20)18-37-12-14-40-15-13-37)27-23-9-7-22(38)16-21(23)6-8-24(27)26(28)10-11-29(28,39)30(32,33)31(34,35)36/h2-5,16,24-26,39H,6-15,17-18H2,1H3/t24?,25-,26?,28+,29+/m1/s1
InChIKeyMBUCETNODKGXLU-YYTJNDDGSA-N
MW565.62 g/mol
LogP6.35
Rot. Bonds4

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

(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)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 53345390) has the molecular formula C31H36F5NO3 and a molecular weight of 565.62 g/mol. Its IUPAC name is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)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(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID53345390
Molecular FormulaC31H36F5NO3
Molecular Weight565.62 g/mol
Exact Mass565.26
IUPAC Name(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(CN4CCOCC4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H36F5NO3/c1-28-17-25(20-4-2-19(3-5-20)18-37-12-14-40-15-13-37)27-23-9-7-22(38)16-21(23)6-8-24(27)26(28)10-11-29(28,39)30(32,33)31(34,35)36/h2-5,16,24-26,39H,6-15,17-18H2,1H3/t24?,25-,26?,28+,29+/m1/s1
InChIKeyMBUCETNODKGXLU-YYTJNDDGSA-N
XLogP6.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)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 (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)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 (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 53345390) is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)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 (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)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 (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(CN4CCOCC4)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-11-[4-(morpholin-4-ylmethyl)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 MBUCETNODKGXLU-YYTJNDDGSA-N. The full InChI is InChI=1S/C31H36F5NO3/c1-28-17-25(20-4-2-19(3-5-20)18-37-12-14-40-15-13-37)27-23-9-7-22(38)16-21(23)6-8-24(27)26(28)10-11-29(28,39)30(32,33)31(34,35)36/h2-5,16,24-26,39H,6-15,17-18H2,1H3/t24?,25-,26?,28+,29+/m1/s1.
What are the key properties of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)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 565.62 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-(morpholin-4-ylmethyl)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 53345390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).