8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile

C37H49NO4S — CID 76791336

About 8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile

8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile (PubChem CID 76791336) has the molecular formula C37H49NO4S and a molecular weight of 603.87 g/mol. Its IUPAC name is 8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile.

Molecular Properties

• Compound Name: 8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
• PubChem CID: 76791336
• Molecular Formula: C37H49NO4S
• Molecular Weight: 603.87 g/mol
• Exact Mass: 603.34
• IUPAC Name: 8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
• SMILES: CC1(C)CCC2(CS(=O)(=O)c3ccccc3)CCC3(C)C(C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C37H49NO4S/c1-32(2)15-17-37(23-43(41,42)25-11-9-8-10-12-25)18-16-36(7)30(26(37)21-32)27(39)19-29-34(5)20-24(22-38)31(40)33(3,4)28(34)13-14-35(29,36)6/h8-12,20,26,28-30H,13-19,21,23H2,1-7H3
• InChIKey: NPVPFDJOKRUCPI-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 92.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.87
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile?

The IUPAC name of 8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile (CID 76791336) is 8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile.

What is the SMILES notation for 8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile?

The canonical SMILES for 8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile is CC1(C)CCC2(CS(=O)(=O)c3ccccc3)CCC3(C)C(C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1.

What is the InChIKey of 8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile?

The InChIKey is NPVPFDJOKRUCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49NO4S/c1-32(2)15-17-37(23-43(41,42)25-11-9-8-10-12-25)18-16-36(7)30(26(37)21-32)27(39)19-29-34(5)20-24(22-38)31(40)33(3,4)28(34)13-14-35(29,36)6/h8-12,20,26,28-30H,13-19,21,23H2,1-7H3.

What are the key properties of 8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile?

8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile has a molecular weight of 603.87 g/mol, XLogP of 7.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile is sourced from PubChem (CID 76791336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).