(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C34H35F2NO2 — CID 129304738

IUPAC(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(C)c1cc(F)c([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3)[C@@H]3CCC4=CC(=O)CCC4=C32)c(F)c1
InChIInChI=1S/C34H35F2NO2/c1-33-20-27(32-29(35)18-23(37(2)3)19-30(32)36)31-25-12-10-24(38)17-22(25)9-11-26(31)28(33)14-16-34(33,39)15-13-21-7-5-4-6-8-21/h4-8,17-19,26-28,39H,9-12,14,16,20H2,1-3H3/t26-,27-,28-,33-,34-/m0/s1
InChIKeyMFPGBGWASMHDGT-GCCHKAGESA-N
MW527.66 g/mol
LogP6.71
Rot. Bonds2

About (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304738) has the molecular formula C34H35F2NO2 and a molecular weight of 527.66 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-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-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304738
Molecular FormulaC34H35F2NO2
Molecular Weight527.66 g/mol
Exact Mass527.26
IUPAC Name(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(C)c1cc(F)c([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3)[C@@H]3CCC4=CC(=O)CCC4=C32)c(F)c1
InChIInChI=1S/C34H35F2NO2/c1-33-20-27(32-29(35)18-23(37(2)3)19-30(32)36)31-25-12-10-24(38)17-22(25)9-11-26(31)28(33)14-16-34(33,39)15-13-21-7-5-4-6-8-21/h4-8,17-19,26-28,39H,9-12,14,16,20H2,1-3H3/t26-,27-,28-,33-,34-/m0/s1
InChIKeyMFPGBGWASMHDGT-GCCHKAGESA-N
XLogP6.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-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-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304738) is (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-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-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-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-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CN(C)c1cc(F)c([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3)[C@@H]3CCC4=CC(=O)CCC4=C32)c(F)c1.
What is the InChIKey of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MFPGBGWASMHDGT-GCCHKAGESA-N. The full InChI is InChI=1S/C34H35F2NO2/c1-33-20-27(32-29(35)18-23(37(2)3)19-30(32)36)31-25-12-10-24(38)17-22(25)9-11-26(31)28(33)14-16-34(33,39)15-13-21-7-5-4-6-8-21/h4-8,17-19,26-28,39H,9-12,14,16,20H2,1-3H3/t26-,27-,28-,33-,34-/m0/s1.
What are the key properties of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 527.66 g/mol, XLogP of 6.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).