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

C22H30F3NO2 — CID 67744635

IUPAC(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-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](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCC(F)(F)F
InChIInChI=1S/C22H30F3NO2/c1-20-9-7-14(27)11-13(20)3-4-15-16-5-6-18(19(28)26-12-22(23,24)25)21(16,2)10-8-17(15)20/h11,15-18H,3-10,12H2,1-2H3,(H,26,28)/t15-,16-,17-,18+,20-,21-/m0/s1
InChIKeyUCQDEEISSNHZDN-YFWFAHHUSA-N
MW397.48 g/mol
LogP4.81
Rot. Bonds2

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

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 67744635) has the molecular formula C22H30F3NO2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-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)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID67744635
Molecular FormulaC22H30F3NO2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-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](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCC(F)(F)F
InChIInChI=1S/C22H30F3NO2/c1-20-9-7-14(27)11-13(20)3-4-15-16-5-6-18(19(28)26-12-22(23,24)25)21(16,2)10-8-17(15)20/h11,15-18H,3-10,12H2,1-2H3,(H,26,28)/t15-,16-,17-,18+,20-,21-/m0/s1
InChIKeyUCQDEEISSNHZDN-YFWFAHHUSA-N
XLogP4.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-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

(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)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 11727386
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
(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
(8S,9S,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 126756192

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-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)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 67744635) is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-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)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-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)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-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](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCC(F)(F)F.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is UCQDEEISSNHZDN-YFWFAHHUSA-N. The full InChI is InChI=1S/C22H30F3NO2/c1-20-9-7-14(27)11-13(20)3-4-15-16-5-6-18(19(28)26-12-22(23,24)25)21(16,2)10-8-17(15)20/h11,15-18H,3-10,12H2,1-2H3,(H,26,28)/t15-,16-,17-,18+,20-,21-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide?
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.81, 2 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)-10,13-dimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 67744635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).