(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C32H43NO2 — CID 129295280

IUPAC(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIInChI=1S/C32H43NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,25-29,35H,9,12-16,20H2,1-6H3/t25-,26-,27+,28-,29+,31-,32+/m0/s1
InChIKeyOPYGWFILWDWQSX-UDJYMHCNSA-N
MW473.70 g/mol
LogP6.37
Rot. Bonds2

About (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129295280) has the molecular formula C32H43NO2 and a molecular weight of 473.70 g/mol. Its IUPAC name is (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID129295280
Molecular FormulaC32H43NO2
Molecular Weight473.70 g/mol
Exact Mass473.33
IUPAC Name(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIInChI=1S/C32H43NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,25-29,35H,9,12-16,20H2,1-6H3/t25-,26-,27+,28-,29+,31-,32+/m0/s1
InChIKeyOPYGWFILWDWQSX-UDJYMHCNSA-N
XLogP6.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

Mifepristone
CID 55245
Ulipristal Acetate
CID 130904
Onapristone
CID 5311505
Ulipristal
CID 13559281
Metapristone
CID 10070462
Oric-101
CID 134415769
Aglepristone
CID 14153279
Telapristone Acetate
CID 9806190
Org 31710
CID 164090
11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 4196
Org-34850
CID 9894266
(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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 129295280) is (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1.
What is the InChIKey of (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OPYGWFILWDWQSX-UDJYMHCNSA-N. The full InChI is InChI=1S/C32H43NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,25-29,35H,9,12-16,20H2,1-6H3/t25-,26-,27+,28-,29+,31-,32+/m0/s1.
What are the key properties of (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 473.70 g/mol, XLogP of 6.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129295280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).