(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

C23H30F3NO3 — CID 67744640

IUPAC(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=C(C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCC(F)(F)F
InChIInChI=1S/C23H30F3NO3/c1-21-9-7-13(20(29)30)11-14(21)3-4-15-16-5-6-18(19(28)27-12-23(24,25)26)22(16,2)10-8-17(15)21/h3,11,15-18H,4-10,12H2,1-2H3,(H,27,28)(H,29,30)/t15-,16-,17-,18+,21-,22-/m0/s1
InChIKeyGYUUOLAZTDZULZ-VABCKDIBSA-N
MW425.49 g/mol
LogP4.86
Rot. Bonds3

About (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 67744640) has the molecular formula C23H30F3NO3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID67744640
Molecular FormulaC23H30F3NO3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=C(C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCC(F)(F)F
InChIInChI=1S/C23H30F3NO3/c1-21-9-7-13(20(29)30)11-14(21)3-4-15-16-5-6-18(19(28)27-12-23(24,25)26)22(16,2)10-8-17(15)21/h3,11,15-18H,4-10,12H2,1-2H3,(H,27,28)(H,29,30)/t15-,16-,17-,18+,21-,22-/m0/s1
InChIKeyGYUUOLAZTDZULZ-VABCKDIBSA-N
XLogP4.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

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Related Compounds

(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 147162870
(17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 122130323
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamoyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67802686
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1,1,1-trifluoro-2-phenylpropan-2-yl)carbamoyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67744642
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2,2,2-trifluoro-1-phenylethyl)carbamoyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67744646
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54064045
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 15380258
(8S,9S,10R,13S,14S)-17-[2-(4-fluorophenyl)propan-2-ylcarbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54484329
(8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)propan-2-ylcarbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54484328
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926883
(8S,9S,10R,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]propan-2-ylcarbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 22862416
methyl (8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10938569

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 67744640) is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is C[C@]12CC[C@H]3[C@@H](CC=C4C=C(C(=O)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-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is GYUUOLAZTDZULZ-VABCKDIBSA-N. The full InChI is InChI=1S/C23H30F3NO3/c1-21-9-7-13(20(29)30)11-14(21)3-4-15-16-5-6-18(19(28)27-12-23(24,25)26)22(16,2)10-8-17(15)21/h3,11,15-18H,4-10,12H2,1-2H3,(H,27,28)(H,29,30)/t15-,16-,17-,18+,21-,22-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 425.49 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 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-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 67744640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).