(17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one

C28H30N2O2 — CID 20703676

About (17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one

(17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one (PubChem CID 20703676) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is (17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one.

Molecular Properties

• Compound Name: (17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one
• PubChem CID: 20703676
• Molecular Formula: C28H30N2O2
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.23
• IUPAC Name: (17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one
• SMILES: COc1cccc(/C=C2\CC3CN4CCc5c([nH]c6ccccc56)C4(C)CC3CC2=O)c1
• InChI: InChI=1S/C28H30N2O2/c1-28-16-20-15-26(31)19(12-18-6-5-7-22(13-18)32-2)14-21(20)17-30(28)11-10-24-23-8-3-4-9-25(23)29-27(24)28/h3-9,12-13,20-21,29H,10-11,14-17H2,1-2H3/b19-12+
• InChIKey: RDVWNAYQSQUSIY-XDHOZWIPSA-N
• XLogP: 5.33
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one?

The IUPAC name of (17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one (CID 20703676) is (17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one.

What is the SMILES notation for (17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one?

The canonical SMILES for (17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one is COc1cccc(/C=C2\CC3CN4CCc5c([nH]c6ccccc56)C4(C)CC3CC2=O)c1.

What is the InChIKey of (17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one?

The InChIKey is RDVWNAYQSQUSIY-XDHOZWIPSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-28-16-20-15-26(31)19(12-18-6-5-7-22(13-18)32-2)14-21(20)17-30(28)11-10-24-23-8-3-4-9-25(23)29-27(24)28/h3-9,12-13,20-21,29H,10-11,14-17H2,1-2H3/b19-12+.

What are the key properties of (17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one?

(17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one has a molecular weight of 426.56 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (17E)-17-[(3-methoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one is sourced from PubChem (CID 20703676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).