(2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile

C23H26N2O — CID 58636516

About (2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile (PubChem CID 58636516) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is (2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 58636516
• Molecular Formula: C23H26N2O
• Molecular Weight: 346.47 g/mol
• Exact Mass: 346.20
• IUPAC Name: (2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1/CC[C@H]2[C@@H]3CCc4cc(O)c(CC)cc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H26N2O/c1-4-14-11-18-15(12-22(14)26)5-6-17-16(18)9-10-23(2)19(17)7-8-20(23)21(13-24)25-3/h11-12,16-17,19,26H,4-10H2,1-2H3/b21-20-/t16-,17+,19-,23-/m0/s1
• InChIKey: XAERKDAKFOWDBL-GDMZQXMHSA-N
• XLogP: 5.51
• TPSA: 48.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.47
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile (CID 58636516) is (2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/CC[C@H]2[C@@H]3CCc4cc(O)c(CC)cc4[C@H]3CC[C@]12C.

What is the InChIKey of (2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile?

The InChIKey is XAERKDAKFOWDBL-GDMZQXMHSA-N. The full InChI is InChI=1S/C23H26N2O/c1-4-14-11-18-15(12-22(14)26)5-6-17-16(18)9-10-23(2)19(17)7-8-20(23)21(13-24)25-3/h11-12,16-17,19,26H,4-10H2,1-2H3/b21-20-/t16-,17+,19-,23-/m0/s1.

What are the key properties of (2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile has a molecular weight of 346.47 g/mol, XLogP of 5.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58636516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).