(8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

C29H36F3NO2 — CID 69270342

IUPAC(8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(c5ccccc5C(F)(F)F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H36F3NO2/c1-4-33-26(35)23-12-11-19-17-9-10-22-25(18-7-5-6-8-21(18)29(30,31)32)24(34)14-16-27(22,2)20(17)13-15-28(19,23)3/h5-8,17,19-20,23H,4,9-16H2,1-3H3,(H,33,35)/t17-,19-,20-,23+,27+,28-/m0/s1
InChIKeyGPGHKXQJQNOLHV-SRSPWRAQSA-N
MW487.61 g/mol
LogP6.82
Rot. Bonds3

About (8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide

(8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 69270342) has the molecular formula C29H36F3NO2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID69270342
Molecular FormulaC29H36F3NO2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name(8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(c5ccccc5C(F)(F)F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H36F3NO2/c1-4-33-26(35)23-12-11-19-17-9-10-22-25(18-7-5-6-8-21(18)29(30,31)32)24(34)14-16-27(22,2)20(17)13-15-28(19,23)3/h5-8,17,19-20,23H,4,9-16H2,1-3H3,(H,33,35)/t17-,19-,20-,23+,27+,28-/m0/s1
InChIKeyGPGHKXQJQNOLHV-SRSPWRAQSA-N
XLogP6.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 69270342) is (8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is CCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(c5ccccc5C(F)(F)F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is GPGHKXQJQNOLHV-SRSPWRAQSA-N. The full InChI is InChI=1S/C29H36F3NO2/c1-4-33-26(35)23-12-11-19-17-9-10-22-25(18-7-5-6-8-21(18)29(30,31)32)24(34)14-16-27(22,2)20(17)13-15-28(19,23)3/h5-8,17,19-20,23H,4,9-16H2,1-3H3,(H,33,35)/t17-,19-,20-,23+,27+,28-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
(8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-N-ethyl-10,13-dimethyl-3-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 69270342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).