methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate

C31H39NO4 — CID 66546001

About methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate

methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate (PubChem CID 66546001) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate
• PubChem CID: 66546001
• Molecular Formula: C31H39NO4
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.29
• IUPAC Name: methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate
• SMILES: COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)=C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C31H39NO4/c1-18-20-8-9-29(5)23(28(20,4)15-19(17-32)25(18)34)14-22(33)24-21-16-27(2,3)10-12-31(21,26(35)36-7)13-11-30(24,29)6/h14-15,21,24H,8-13,16H2,1-7H3/t21?,24?,28-,29+,30+,31-/m0/s1
• InChIKey: WRVGVXBPWWYDAW-UNXNWXMSSA-N
• XLogP: 6.05
• TPSA: 84.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate?

The IUPAC name of methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate (CID 66546001) is methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate?

The canonical SMILES for methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)=C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate?

The InChIKey is WRVGVXBPWWYDAW-UNXNWXMSSA-N. The full InChI is InChI=1S/C31H39NO4/c1-18-20-8-9-29(5)23(28(20,4)15-19(17-32)25(18)34)14-22(33)24-21-16-27(2,3)10-12-31(21,26(35)36-7)13-11-30(24,29)6/h14-15,21,24H,8-13,16H2,1-7H3/t21?,24?,28-,29+,30+,31-/m0/s1.

What are the key properties of methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate?

methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate has a molecular weight of 489.66 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 66546001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).