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

C31H34F5NO4 — CID 89438039

IUPAC(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)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(C(=O)N4CCOCC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H34F5NO4/c1-28-17-24(18-2-4-19(5-3-18)27(39)37-12-14-41-15-13-37)26-22-9-7-21(38)16-20(22)6-8-23(26)25(28)10-11-29(28,40)30(32,33)31(34,35)36/h2-5,16,23-25,40H,6-15,17H2,1H3/t23-,24+,25-,28-,29+/m0/s1
InChIKeyLUWKQKUBLHRKAA-ATDJPHRYSA-N
MW579.61 g/mol
LogP5.99
Rot. Bonds3

About (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)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,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)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 89438039) has the molecular formula C31H34F5NO4 and a molecular weight of 579.61 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)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,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID89438039
Molecular FormulaC31H34F5NO4
Molecular Weight579.61 g/mol
Exact Mass579.24
IUPAC Name(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)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(C(=O)N4CCOCC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H34F5NO4/c1-28-17-24(18-2-4-19(5-3-18)27(39)37-12-14-41-15-13-37)26-22-9-7-21(38)16-20(22)6-8-23(26)25(28)10-11-29(28,40)30(32,33)31(34,35)36/h2-5,16,23-25,40H,6-15,17H2,1H3/t23-,24+,25-,28-,29+/m0/s1
InChIKeyLUWKQKUBLHRKAA-ATDJPHRYSA-N
XLogP5.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)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,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 89438039) is (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)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,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)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,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)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(C(=O)N4CCOCC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)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 LUWKQKUBLHRKAA-ATDJPHRYSA-N. The full InChI is InChI=1S/C31H34F5NO4/c1-28-17-24(18-2-4-19(5-3-18)27(39)37-12-14-41-15-13-37)26-22-9-7-21(38)16-20(22)6-8-23(26)25(28)10-11-29(28,40)30(32,33)31(34,35)36/h2-5,16,23-25,40H,6-15,17H2,1H3/t23-,24+,25-,28-,29+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)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,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)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 579.61 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-11-[4-(morpholine-4-carbonyl)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 89438039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).