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

C28H34F3NO3 — CID 68972999

IUPAC(8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CC(CO)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H34F3NO3/c1-26-12-10-22-20(13-16(15-33)24-14-19(34)9-11-27(22,24)2)21(26)7-8-23(26)25(35)32-18-5-3-17(4-6-18)28(29,30)31/h3-6,14,16,20-23,33H,7-13,15H2,1-2H3,(H,32,35)/t16?,20-,21-,22-,23+,26-,27+/m0/s1
InChIKeyFYEVFCCCVVKXII-GKHSEMOSSA-N
MW489.58 g/mol
LogP6.01
Rot. Bonds3

About (8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(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)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 68972999) has the molecular formula C28H34F3NO3 and a molecular weight of 489.58 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(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)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID68972999
Molecular FormulaC28H34F3NO3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name(8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CC(CO)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H34F3NO3/c1-26-12-10-22-20(13-16(15-33)24-14-19(34)9-11-27(22,24)2)21(26)7-8-23(26)25(35)32-18-5-3-17(4-6-18)28(29,30)31/h3-6,14,16,20-23,33H,7-13,15H2,1-2H3,(H,32,35)/t16?,20-,21-,22-,23+,26-,27+/m0/s1
InChIKeyFYEVFCCCVVKXII-GKHSEMOSSA-N
XLogP6.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(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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Related Compounds

(6S,10R,13S,17S)-6-ethyl-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 10277929
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 68973403
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-carboxamide
CID 69026079
(1S,7aS)-4,7a-dimethyl-5-[(1R)-1-methyl-4-oxo-2-prop-1-en-2-ylcyclohex-2-en-1-yl]-N-[4-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxamide
CID 162578788
(8S,9S,10R,13S,14S)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 154065769
(6S,8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91417096
(6R,8R,9R,10R,13R,14R,17R)-17-acetyl-6-fluoro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124936531
N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 85110571
(9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 176941740
(8R,9S,10R,13S,14S,17S)-6-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 171351009
(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125035519
(6R,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-17-(2,2,2-trihydroxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 175156142

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(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)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 68972999) is (8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(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)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(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)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is C[C@]12CC[C@H]3[C@@H](CC(CO)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is FYEVFCCCVVKXII-GKHSEMOSSA-N. The full InChI is InChI=1S/C28H34F3NO3/c1-26-12-10-22-20(13-16(15-33)24-14-19(34)9-11-27(22,24)2)21(26)7-8-23(26)25(35)32-18-5-3-17(4-6-18)28(29,30)31/h3-6,14,16,20-23,33H,7-13,15H2,1-2H3,(H,32,35)/t16?,20-,21-,22-,23+,26-,27+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(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)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 68972999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).