(2S)-2-[(5R,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]-2-cyanoethanethioamide

C24H36N2OS — CID 99570047

About (2S)-2-[(5R,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]-2-cyanoethanethioamide

(2S)-2-[(5R,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]-2-cyanoethanethioamide (PubChem CID 99570047) has the molecular formula C24H36N2OS and a molecular weight of 400.63 g/mol. Its IUPAC name is (2S)-2-[(5R,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]-2-cyanoethanethioamide.

Molecular Properties

• Compound Name: (2S)-2-[(5R,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]-2-cyanoethanethioamide
• PubChem CID: 99570047
• Molecular Formula: C24H36N2OS
• Molecular Weight: 400.63 g/mol
• Exact Mass: 400.25
• IUPAC Name: (2S)-2-[(5R,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]-2-cyanoethanethioamide
• SMILES: CC(=O)[C@H]1[C@@H]([C@@H](C#N)C(N)=S)C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C24H36N2OS/c1-14(27)21-17(18(13-25)22(26)28)12-20-16-8-7-15-6-4-5-10-23(15,2)19(16)9-11-24(20,21)3/h15-21H,4-12H2,1-3H3,(H2,26,28)/t15-,16-,17-,18-,19+,20+,21+,23+,24+/m1/s1
• InChIKey: KKCSMFAZRNSRNN-GINUQZJTSA-N
• XLogP: 5.28
• TPSA: 66.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.63
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(5R,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]-2-cyanoethanethioamide (CID 99570047) is (2S)-2-[(5R,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]-2-cyanoethanethioamide.

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

The canonical SMILES for (2S)-2-[(5R,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]-2-cyanoethanethioamide is CC(=O)[C@H]1[C@@H]([C@@H](C#N)C(N)=S)C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2S)-2-[(5R,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]-2-cyanoethanethioamide?

The InChIKey is KKCSMFAZRNSRNN-GINUQZJTSA-N. The full InChI is InChI=1S/C24H36N2OS/c1-14(27)21-17(18(13-25)22(26)28)12-20-16-8-7-15-6-4-5-10-23(15,2)19(16)9-11-24(20,21)3/h15-21H,4-12H2,1-3H3,(H2,26,28)/t15-,16-,17-,18-,19+,20+,21+,23+,24+/m1/s1.

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

(2S)-2-[(5R,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]-2-cyanoethanethioamide has a molecular weight of 400.63 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5R,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]-2-cyanoethanethioamide is sourced from PubChem (CID 99570047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).