(E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile

C30H43NO2 — CID 144739720

About (E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile

(E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile (PubChem CID 144739720) has the molecular formula C30H43NO2 and a molecular weight of 449.68 g/mol. Its IUPAC name is (E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile
• PubChem CID: 144739720
• Molecular Formula: C30H43NO2
• Molecular Weight: 449.68 g/mol
• Exact Mass: 449.33
• IUPAC Name: (E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile
• SMILES: C/C(C#N)=C\C1(C)C2=CC(=O)C3C4CC(C)(C)CCC4(C)CCC3C2(C)CCC1C(C)C=O
• InChI: InChI=1S/C30H43NO2/c1-19(17-31)15-30(7)21(20(2)18-32)9-11-29(6)22-8-10-28(5)13-12-27(3,4)16-23(28)26(22)24(33)14-25(29)30/h14-15,18,20-23,26H,8-13,16H2,1-7H3/b19-15+
• InChIKey: KUDRMFVRDQYSQL-XDJHFCHBSA-N
• XLogP: 7.08
• TPSA: 57.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.68
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile?

The IUPAC name of (E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile (CID 144739720) is (E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile.

What is the SMILES notation for (E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile?

The canonical SMILES for (E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile is C/C(C#N)=C\C1(C)C2=CC(=O)C3C4CC(C)(C)CCC4(C)CCC3C2(C)CCC1C(C)C=O.

What is the InChIKey of (E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile?

The InChIKey is KUDRMFVRDQYSQL-XDJHFCHBSA-N. The full InChI is InChI=1S/C30H43NO2/c1-19(17-31)15-30(7)21(20(2)18-32)9-11-29(6)22-8-10-28(5)13-12-27(3,4)16-23(28)26(22)24(33)14-25(29)30/h14-15,18,20-23,26H,8-13,16H2,1-7H3/b19-15+.

What are the key properties of (E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile?

(E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile has a molecular weight of 449.68 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1,4a,6a,9,9-pentamethyl-11-oxo-2-(1-oxopropan-2-yl)-3,4,4b,5,6,7,8,10,10a,10b-decahydro-2H-chrysen-1-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 144739720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).