(8R,9S,10R,11S,13S,14S,17S)-11-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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

C34H45F2NO2 — CID 134415779

IUPAC(8R,9S,10R,11S,13S,14S,17S)-11-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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
SMILESCC(C)N(C)c1c(F)cc([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)cc1F
InChIInChI=1S/C34H45F2NO2/c1-20(2)37(7)31-28(35)17-22(18-29(31)36)26-19-33(6)27(12-13-34(33,39)15-14-32(3,4)5)25-10-8-21-16-23(38)9-11-24(21)30(25)26/h16-18,20,24-27,30,39H,8-13,19H2,1-7H3/t24-,25-,26+,27-,30+,33-,34+/m0/s1
InChIKeySPIQECGOOYGQRP-AFWXTNFXSA-N
MW537.74 g/mol
LogP7.43
Rot. Bonds3

About (8R,9S,10R,11S,13S,14S,17S)-11-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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 134415779) has the molecular formula C34H45F2NO2 and a molecular weight of 537.74 g/mol. Its IUPAC name is (8R,9S,10R,11S,13S,14S,17S)-11-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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 CID134415779
Molecular FormulaC34H45F2NO2
Molecular Weight537.74 g/mol
Exact Mass537.34
IUPAC Name(8R,9S,10R,11S,13S,14S,17S)-11-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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
SMILESCC(C)N(C)c1c(F)cc([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)cc1F
InChIInChI=1S/C34H45F2NO2/c1-20(2)37(7)31-28(35)17-22(18-29(31)36)26-19-33(6)27(12-13-34(33,39)15-14-32(3,4)5)25-10-8-21-16-23(38)9-11-24(21)30(25)26/h16-18,20,24-27,30,39H,8-13,19H2,1-7H3/t24-,25-,26+,27-,30+,33-,34+/m0/s1
InChIKeySPIQECGOOYGQRP-AFWXTNFXSA-N
XLogP7.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,11S,13S,14S,17S)-11-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,11S,13S,14S,17S)-11-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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 134415779) is (8R,9S,10R,11S,13S,14S,17S)-11-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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 CC(C)N(C)c1c(F)cc([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)cc1F.
What is the InChIKey of (8R,9S,10R,11S,13S,14S,17S)-11-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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 SPIQECGOOYGQRP-AFWXTNFXSA-N. The full InChI is InChI=1S/C34H45F2NO2/c1-20(2)37(7)31-28(35)17-22(18-29(31)36)26-19-33(6)27(12-13-34(33,39)15-14-32(3,4)5)25-10-8-21-16-23(38)9-11-24(21)30(25)26/h16-18,20,24-27,30,39H,8-13,19H2,1-7H3/t24-,25-,26+,27-,30+,33-,34+/m0/s1.
What are the key properties of (8R,9S,10R,11S,13S,14S,17S)-11-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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 537.74 g/mol, XLogP of 7.43, 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-[3,5-difluoro-4-[methyl(propan-2-yl)amino]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 134415779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).