8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione

C36H45N3O4 — CID 161180286

About 8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione

8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione (PubChem CID 161180286) has the molecular formula C36H45N3O4 and a molecular weight of 583.77 g/mol. Its IUPAC name is 8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione.

Molecular Properties

• Compound Name: 8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
• PubChem CID: 161180286
• Molecular Formula: C36H45N3O4
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.34
• IUPAC Name: 8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
• SMILES: [C-]#[N+]C1=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(C(=O)n5cnc(C(C)=O)c5)CCC4(C)C3(C)CCC2C(C)(C)C1=O
• InChI: InChI=1S/C36H45N3O4/c1-21(40)24-19-39(20-38-24)30(43)36-14-12-31(2,3)17-22(36)28-25(41)16-27-33(6)18-23(37-9)29(42)32(4,5)26(33)10-11-34(27,7)35(28,8)13-15-36/h16,18-20,22,26,28H,10-15,17H2,1-8H3
• InChIKey: NSVLWVUWXWAUDH-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 90.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The IUPAC name of 8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione (CID 161180286) is 8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione.

What is the SMILES notation for 8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The canonical SMILES for 8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione is [C-]#[N+]C1=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(C(=O)n5cnc(C(C)=O)c5)CCC4(C)C3(C)CCC2C(C)(C)C1=O.

What is the InChIKey of 8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

The InChIKey is NSVLWVUWXWAUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O4/c1-21(40)24-19-39(20-38-24)30(43)36-14-12-31(2,3)17-22(36)28-25(41)16-27-33(6)18-23(37-9)29(42)32(4,5)26(33)10-11-34(27,7)35(28,8)13-15-36/h16,18-20,22,26,28H,10-15,17H2,1-8H3.

What are the key properties of 8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione?

8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione has a molecular weight of 583.77 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione is sourced from PubChem (CID 161180286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).