2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile

C27H38N2O — CID 167004189

About 2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile

2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile (PubChem CID 167004189) has the molecular formula C27H38N2O and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile
• PubChem CID: 167004189
• Molecular Formula: C27H38N2O
• Molecular Weight: 406.61 g/mol
• Exact Mass: 406.30
• IUPAC Name: 2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile
• SMILES: C[C@H]1CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CC4CC=C(C#N)C=N4)CC[C@@H]32)C1
• InChI: InChI=1S/C27H38N2O/c1-17-3-7-21-19(13-17)5-8-23-22(21)11-12-27(2)24(23)9-10-25(27)26(30)14-20-6-4-18(15-28)16-29-20/h4,16-17,19-25H,3,5-14H2,1-2H3/t17-,19+,20?,21-,22+,23+,24-,25+,27-/m0/s1
• InChIKey: QUDXJCKAWLDVBK-JHOCTXDNSA-N
• XLogP: 6.14
• TPSA: 53.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.61
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile?

The IUPAC name of 2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile (CID 167004189) is 2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile.

What is the SMILES notation for 2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile?

The canonical SMILES for 2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile is C[C@H]1CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CC4CC=C(C#N)C=N4)CC[C@@H]32)C1.

What is the InChIKey of 2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile?

The InChIKey is QUDXJCKAWLDVBK-JHOCTXDNSA-N. The full InChI is InChI=1S/C27H38N2O/c1-17-3-7-21-19(13-17)5-8-23-22(21)11-12-27(2)24(23)9-10-25(27)26(30)14-20-6-4-18(15-28)16-29-20/h4,16-17,19-25H,3,5-14H2,1-2H3/t17-,19+,20?,21-,22+,23+,24-,25+,27-/m0/s1.

What are the key properties of 2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile?

2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile has a molecular weight of 406.61 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-2,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 167004189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).