4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile

C36H50N2O3 — CID 77136577

About 4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile

4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile (PubChem CID 77136577) has the molecular formula C36H50N2O3 and a molecular weight of 558.81 g/mol. Its IUPAC name is 4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile.

Molecular Properties

• Compound Name: 4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
• PubChem CID: 77136577
• Molecular Formula: C36H50N2O3
• Molecular Weight: 558.81 g/mol
• Exact Mass: 558.38
• IUPAC Name: 4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
• SMILES: CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(CCC(=O)N5CCCC5)CCC4(C)C3(C)CCC12
• InChI: InChI=1S/C36H50N2O3/c1-23-25-9-11-34(5)28(33(25,4)20-24(22-37)31(23)41)19-27(39)30-26-21-32(2,3)13-15-36(26,16-14-35(30,34)6)12-10-29(40)38-17-7-8-18-38/h19-20,23,25-26,30H,7-18,21H2,1-6H3
• InChIKey: FBLXIEZPDZMVDM-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 78.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.81
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile?

The IUPAC name of 4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile (CID 77136577) is 4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile.

What is the SMILES notation for 4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile?

The canonical SMILES for 4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile is CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(CCC(=O)N5CCCC5)CCC4(C)C3(C)CCC12.

What is the InChIKey of 4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile?

The InChIKey is FBLXIEZPDZMVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O3/c1-23-25-9-11-34(5)28(33(25,4)20-24(22-37)31(23)41)19-27(39)30-26-21-32(2,3)13-15-36(26,16-14-35(30,34)6)12-10-29(40)38-17-7-8-18-38/h19-20,23,25-26,30H,7-18,21H2,1-6H3.

What are the key properties of 4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile?

4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile has a molecular weight of 558.81 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile is sourced from PubChem (CID 77136577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).