(1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile

C32H41F3N2O3 — CID 166958942

About (1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile

(1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile (PubChem CID 166958942) has the molecular formula C32H41F3N2O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is (1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile.

Molecular Properties

• Compound Name: (1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
• PubChem CID: 166958942
• Molecular Formula: C32H41F3N2O3
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.31
• IUPAC Name: (1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile
• SMILES: CC1(C)CC[C@@]23CCC4[C@@](C(=O)C[C@H]5[C@]6(C)C=C(C#N)C(=O)C(C)(C)[C@H]6CC[C@]45C)(C2C1)N(CC(F)(F)F)C3=O
• InChI: InChI=1S/C32H41F3N2O3/c1-26(2)11-12-30-10-8-20-28(5)9-7-19-27(3,4)24(39)18(16-36)14-29(19,6)21(28)13-23(38)32(20,22(30)15-26)37(25(30)40)17-31(33,34)35/h14,19-22H,7-13,15,17H2,1-6H3/t19-,20?,21-,22?,28-,29-,30+,32+/m1/s1
• InChIKey: CYHJCNQAJWLXFP-HQIALFAASA-N
• XLogP: 6.42
• TPSA: 78.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile?

The IUPAC name of (1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile (CID 166958942) is (1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile.

What is the SMILES notation for (1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile?

The canonical SMILES for (1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile is CC1(C)CC[C@@]23CCC4[C@@](C(=O)C[C@H]5[C@]6(C)C=C(C#N)C(=O)C(C)(C)[C@H]6CC[C@]45C)(C2C1)N(CC(F)(F)F)C3=O.

What is the InChIKey of (1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile?

The InChIKey is CYHJCNQAJWLXFP-HQIALFAASA-N. The full InChI is InChI=1S/C32H41F3N2O3/c1-26(2)11-12-30-10-8-20-28(5)9-7-19-27(3,4)24(39)18(16-36)14-29(19,6)21(28)13-23(38)32(20,22(30)15-26)37(25(30)40)17-31(33,34)35/h14,19-22H,7-13,15,17H2,1-6H3/t19-,20?,21-,22?,28-,29-,30+,32+/m1/s1.

What are the key properties of (1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile?

(1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile has a molecular weight of 558.69 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,8S,13S,14R,17S)-5,9,9,13,20,20-hexamethyl-10,16,23-trioxo-24-(2,2,2-trifluoroethyl)-24-azahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-11-ene-11-carbonitrile is sourced from PubChem (CID 166958942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).