(1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol

C27H29N3O3 — CID 10297221

About (1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol

(1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol (PubChem CID 10297221) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol.

Molecular Properties

• Compound Name: (1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol
• PubChem CID: 10297221
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: (1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol
• SMILES: C[C@@]12CC3C[C@H](O)/C(=C/c4ccccc4)CC3CN1CCc1c2[nH]c2ccc([N+](=O)[O-])cc12
• InChI: InChI=1S/C27H29N3O3/c1-27-15-19-13-25(31)18(11-17-5-3-2-4-6-17)12-20(19)16-29(27)10-9-22-23-14-21(30(32)33)7-8-24(23)28-26(22)27/h2-8,11,14,19-20,25,28,31H,9-10,12-13,15-16H2,1H3/b18-11+/t19?,20?,25-,27-/m0/s1
• InChIKey: LPELWZUNFHBNSY-PBZREBQESA-N
• XLogP: 5.02
• TPSA: 82.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol?

The IUPAC name of (1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol (CID 10297221) is (1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol.

What is the SMILES notation for (1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol?

The canonical SMILES for (1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol is C[C@@]12CC3C[C@H](O)/C(=C/c4ccccc4)CC3CN1CCc1c2[nH]c2ccc([N+](=O)[O-])cc12.

What is the InChIKey of (1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol?

The InChIKey is LPELWZUNFHBNSY-PBZREBQESA-N. The full InChI is InChI=1S/C27H29N3O3/c1-27-15-19-13-25(31)18(11-17-5-3-2-4-6-17)12-20(19)16-29(27)10-9-22-23-14-21(30(32)33)7-8-24(23)28-26(22)27/h2-8,11,14,19-20,25,28,31H,9-10,12-13,15-16H2,1H3/b18-11+/t19?,20?,25-,27-/m0/s1.

What are the key properties of (1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol?

(1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol has a molecular weight of 443.55 g/mol, XLogP of 5.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,17E,18S)-17-benzylidene-1-methyl-7-nitro-3,11,12,14,15,16,18,19,20,21-decahydroyohimban-18-ol is sourced from PubChem (CID 10297221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).