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

C33H45NO2 — CID 134415742

IUPAC(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylpent-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C33H45NO2/c1-7-31(2,3)18-19-33(36)17-16-29-27-14-10-23-20-25(35)13-15-26(23)30(27)28(21-32(29,33)4)22-8-11-24(12-9-22)34(5)6/h8-9,11-12,20,26-30,36H,7,10,13-17,21H2,1-6H3/t26-,27-,28+,29-,30+,32-,33+/m0/s1
InChIKeyLLJGSOWEDLLWCV-ZNTNFDNYSA-N
MW487.73 g/mol
LogP6.76
Rot. Bonds3

About (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylpent-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-dimethylpent-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 134415742) has the molecular formula C33H45NO2 and a molecular weight of 487.73 g/mol. Its IUPAC name is (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylpent-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-dimethylpent-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID134415742
Molecular FormulaC33H45NO2
Molecular Weight487.73 g/mol
Exact Mass487.35
IUPAC Name(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylpent-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C33H45NO2/c1-7-31(2,3)18-19-33(36)17-16-29-27-14-10-23-20-25(35)13-15-26(23)30(27)28(21-32(29,33)4)22-8-11-24(12-9-22)34(5)6/h8-9,11-12,20,26-30,36H,7,10,13-17,21H2,1-6H3/t26-,27-,28+,29-,30+,32-,33+/m0/s1
InChIKeyLLJGSOWEDLLWCV-ZNTNFDNYSA-N
XLogP6.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 56.76
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-dimethylpent-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-dimethylpent-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-dimethylpent-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 134415742) is (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylpent-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-dimethylpent-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-dimethylpent-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is CCC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.
What is the InChIKey of (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylpent-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 LLJGSOWEDLLWCV-ZNTNFDNYSA-N. The full InChI is InChI=1S/C33H45NO2/c1-7-31(2,3)18-19-33(36)17-16-29-27-14-10-23-20-25(35)13-15-26(23)30(27)28(21-32(29,33)4)22-8-11-24(12-9-22)34(5)6/h8-9,11-12,20,26-30,36H,7,10,13-17,21H2,1-6H3/t26-,27-,28+,29-,30+,32-,33+/m0/s1.
What are the key properties of (8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylpent-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-dimethylpent-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 487.73 g/mol, XLogP of 6.76, 3 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-dimethylpent-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 134415742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).