(1S)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one

C27H28N2O — CID 91319089

About (1S)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one

(1S)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one (PubChem CID 91319089) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is (1S)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one.

Molecular Properties

• Compound Name: (1S)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one
• PubChem CID: 91319089
• Molecular Formula: C27H28N2O
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.22
• IUPAC Name: (1S)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one
• SMILES: C[C@@]12CC3CC(=O)C(=Cc4ccccc4)CC3CN1CCc1c2[nH]c2ccccc12
• InChI: InChI=1S/C27H28N2O/c1-27-16-20-15-25(30)19(13-18-7-3-2-4-8-18)14-21(20)17-29(27)12-11-23-22-9-5-6-10-24(22)28-26(23)27/h2-10,13,20-21,28H,11-12,14-17H2,1H3/t20?,21?,27-/m0/s1
• InChIKey: SCNGDCUYJMDHHY-HTLZXYJSSA-N
• XLogP: 5.32
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one (CID 91319089) is (1S)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one.

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

The canonical SMILES for (1S)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one is C[C@@]12CC3CC(=O)C(=Cc4ccccc4)CC3CN1CCc1c2[nH]c2ccccc12.

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

The InChIKey is SCNGDCUYJMDHHY-HTLZXYJSSA-N. The full InChI is InChI=1S/C27H28N2O/c1-27-16-20-15-25(30)19(13-18-7-3-2-4-8-18)14-21(20)17-29(27)12-11-23-22-9-5-6-10-24(22)28-26(23)27/h2-10,13,20-21,28H,11-12,14-17H2,1H3/t20?,21?,27-/m0/s1.

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

(1S)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one has a molecular weight of 396.53 g/mol, XLogP of 5.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-one is sourced from PubChem (CID 91319089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).