(8S,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

C28H40F3NO3 — CID 67926904

About (8S,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 67926904) has the molecular formula C28H40F3NO3 and a molecular weight of 495.63 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

• Compound Name: (8S,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
• PubChem CID: 67926904
• Molecular Formula: C28H40F3NO3
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.30
• IUPAC Name: (8S,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
• SMILES: CC(C)N(C(=O)C1CC[C@H]2[C@@H]3CC=C4C(C(F)(F)F)=C(C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C28H40F3NO3/c1-15(2)32(16(3)4)24(33)22-10-9-19-17-7-8-21-23(28(29,30)31)18(25(34)35)11-13-26(21,5)20(17)12-14-27(19,22)6/h8,15-17,19-20,22H,7,9-14H2,1-6H3,(H,34,35)/t17-,19-,20+,22?,26+,27-/m0/s1
• InChIKey: YKVSVXUWCIPJGI-AZLMKHSPSA-N
• XLogP: 6.76
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?

The IUPAC name of (8S,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid (CID 67926904) is (8S,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-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,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?

The canonical SMILES for (8S,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is CC(C)N(C(=O)C1CC[C@H]2[C@@H]3CC=C4C(C(F)(F)F)=C(C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C.

What is the InChIKey of (8S,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?

The InChIKey is YKVSVXUWCIPJGI-AZLMKHSPSA-N. The full InChI is InChI=1S/C28H40F3NO3/c1-15(2)32(16(3)4)24(33)22-10-9-19-17-7-8-21-23(28(29,30)31)18(25(34)35)11-13-26(21,5)20(17)12-14-27(19,22)6/h8,15-17,19-20,22H,7,9-14H2,1-6H3,(H,34,35)/t17-,19-,20+,22?,26+,27-/m0/s1.

What are the key properties of (8S,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid?

(8S,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 495.63 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10R,13S,14S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-4-(trifluoromethyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 67926904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).