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

C31H36F2O2 — CID 129304836

IUPAC(8S,11S,13S,14S,17S)-11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCc1cc(F)c([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)c(F)c1
InChIInChI=1S/C31H36F2O2/c1-5-19-14-26(32)29(27(33)15-19)24-17-30(4)25(11-13-31(30,35)12-10-18(2)3)23-8-6-20-16-21(34)7-9-22(20)28(23)24/h14-16,18,23-25,35H,5-9,11,13,17H2,1-4H3/t23-,24-,25-,30-,31-/m0/s1
InChIKeyFOYONQQNDQTMNN-UGFDTLRRSA-N
MW478.62 g/mol
LogP6.82
Rot. Bonds2

About (8S,11S,13S,14S,17S)-11-(4-ethyl-2,6-difluorophenyl)-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-(4-ethyl-2,6-difluorophenyl)-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 129304836) has the molecular formula C31H36F2O2 and a molecular weight of 478.62 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-11-(4-ethyl-2,6-difluorophenyl)-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-(4-ethyl-2,6-difluorophenyl)-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 CID129304836
Molecular FormulaC31H36F2O2
Molecular Weight478.62 g/mol
Exact Mass478.27
IUPAC Name(8S,11S,13S,14S,17S)-11-(4-ethyl-2,6-difluorophenyl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCc1cc(F)c([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)c(F)c1
InChIInChI=1S/C31H36F2O2/c1-5-19-14-26(32)29(27(33)15-19)24-17-30(4)25(11-13-31(30,35)12-10-18(2)3)23-8-6-20-16-21(34)7-9-22(20)28(23)24/h14-16,18,23-25,35H,5-9,11,13,17H2,1-4H3/t23-,24-,25-,30-,31-/m0/s1
InChIKeyFOYONQQNDQTMNN-UGFDTLRRSA-N
XLogP6.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,11S,13S,14S,17S)-11-(4-ethyl-2,6-difluorophenyl)-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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Frequently Asked Questions

What is the IUPAC name of (8S,11S,13S,14S,17S)-11-(4-ethyl-2,6-difluorophenyl)-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-(4-ethyl-2,6-difluorophenyl)-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 129304836) is (8S,11S,13S,14S,17S)-11-(4-ethyl-2,6-difluorophenyl)-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-(4-ethyl-2,6-difluorophenyl)-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-(4-ethyl-2,6-difluorophenyl)-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 CCc1cc(F)c([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)c(F)c1.
What is the InChIKey of (8S,11S,13S,14S,17S)-11-(4-ethyl-2,6-difluorophenyl)-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 FOYONQQNDQTMNN-UGFDTLRRSA-N. The full InChI is InChI=1S/C31H36F2O2/c1-5-19-14-26(32)29(27(33)15-19)24-17-30(4)25(11-13-31(30,35)12-10-18(2)3)23-8-6-20-16-21(34)7-9-22(20)28(23)24/h14-16,18,23-25,35H,5-9,11,13,17H2,1-4H3/t23-,24-,25-,30-,31-/m0/s1.
What are the key properties of (8S,11S,13S,14S,17S)-11-(4-ethyl-2,6-difluorophenyl)-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-(4-ethyl-2,6-difluorophenyl)-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 478.62 g/mol, XLogP of 6.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,13S,14S,17S)-11-(4-ethyl-2,6-difluorophenyl)-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 129304836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).