(8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C33H39F2NO3 — CID 129304754

IUPAC(8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3c(F)cc(N4CCOCC4)cc3F)C[C@@]21C
InChIInChI=1S/C33H39F2NO3/c1-20(2)8-10-33(38)11-9-27-25-6-4-21-16-23(37)5-7-24(21)30(25)26(19-32(27,33)3)31-28(34)17-22(18-29(31)35)36-12-14-39-15-13-36/h16-18,20,25-27,38H,4-7,9,11-15,19H2,1-3H3/t25-,26-,27-,32-,33-/m0/s1
InChIKeyIEIMCSPTIQTSTP-JCVZHIKZSA-N
MW535.68 g/mol
LogP6.09
Rot. Bonds2

About (8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304754) has the molecular formula C33H39F2NO3 and a molecular weight of 535.68 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304754
Molecular FormulaC33H39F2NO3
Molecular Weight535.68 g/mol
Exact Mass535.29
IUPAC Name(8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3c(F)cc(N4CCOCC4)cc3F)C[C@@]21C
InChIInChI=1S/C33H39F2NO3/c1-20(2)8-10-33(38)11-9-27-25-6-4-21-16-23(37)5-7-24(21)30(25)26(19-32(27,33)3)31-28(34)17-22(18-29(31)35)36-12-14-39-15-13-36/h16-18,20,25-27,38H,4-7,9,11-15,19H2,1-3H3/t25-,26-,27-,32-,33-/m0/s1
InChIKeyIEIMCSPTIQTSTP-JCVZHIKZSA-N
XLogP6.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

Mifepristone
CID 55245
Onapristone
CID 5311505
Ulipristal
CID 13559281
Oric-101
CID 134415769
A-348441
CID 9854142
Org 31710
CID 164090
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
CID 129304758
11-ent-Mifepristone
CID 6604870
(8S,11R,13S,14R)-11-(4-dimethylamino-phenyl)-17-(4-fluoro-phenylethynyl)-17-hydroxy-13-methyl-1,2,8,11,12,13,14,15,16,17-decahydro-6H-7-oxa-cyclopenta[a]phenanthren-3-one
CID 16722203
(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 25233402
6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanal
CID 25233403
17beta-Hydroxy-11beta-[4-(5-carboxy-N-methylpentylamino)-phenyl]-17alpha-(1-propinyl)-estra-4,9-dien-3-one
CID 25233404

Frequently Asked Questions

What is the IUPAC name of (8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304754) is (8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3c(F)cc(N4CCOCC4)cc3F)C[C@@]21C.
What is the InChIKey of (8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is IEIMCSPTIQTSTP-JCVZHIKZSA-N. The full InChI is InChI=1S/C33H39F2NO3/c1-20(2)8-10-33(38)11-9-27-25-6-4-21-16-23(37)5-7-24(21)30(25)26(19-32(27,33)3)31-28(34)17-22(18-29(31)35)36-12-14-39-15-13-36/h16-18,20,25-27,38H,4-7,9,11-15,19H2,1-3H3/t25-,26-,27-,32-,33-/m0/s1.
What are the key properties of (8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 535.68 g/mol, XLogP of 6.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,13S,14S,17S)-11-(2,6-difluoro-4-morpholin-4-ylphenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).