(1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one

C29H32N2O3 — CID 91115442

About (1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one

(1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one (PubChem CID 91115442) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one.

Molecular Properties

• Compound Name: (1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one
• PubChem CID: 91115442
• Molecular Formula: C29H32N2O3
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.24
• IUPAC Name: (1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one
• SMILES: COc1ccc(C=C2CC3CN4CCc5c([nH]c6ccccc56)[C@]4(C)CC3CC2=O)cc1OC
• InChI: InChI=1S/C29H32N2O3/c1-29-16-20-15-25(32)19(12-18-8-9-26(33-2)27(13-18)34-3)14-21(20)17-31(29)11-10-23-22-6-4-5-7-24(22)30-28(23)29/h4-9,12-13,20-21,30H,10-11,14-17H2,1-3H3/t20?,21?,29-/m0/s1
• InChIKey: UPBJFOBNDBZGHG-KRGKPIPQSA-N
• XLogP: 5.34
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one?

The IUPAC name of (1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one (CID 91115442) is (1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one.

What is the SMILES notation for (1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one?

The canonical SMILES for (1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one is COc1ccc(C=C2CC3CN4CCc5c([nH]c6ccccc56)[C@]4(C)CC3CC2=O)cc1OC.

What is the InChIKey of (1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one?

The InChIKey is UPBJFOBNDBZGHG-KRGKPIPQSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-29-16-20-15-25(32)19(12-18-8-9-26(33-2)27(13-18)34-3)14-21(20)17-31(29)11-10-23-22-6-4-5-7-24(22)30-28(23)29/h4-9,12-13,20-21,30H,10-11,14-17H2,1-3H3/t20?,21?,29-/m0/s1.

What are the key properties of (1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one?

(1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one has a molecular weight of 456.59 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-17-[(3,4-dimethoxyphenyl)methylidene]-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one is sourced from PubChem (CID 91115442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).