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

C33H44N2O6 — CID 170135950

About methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-formyl-8a-(methoxyamino)-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,8aS,9R,12aR)-11-cyano-9-formyl-8a-(methoxyamino)-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 170135950) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-formyl-8a-(methoxyamino)-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,8aS,9R,12aR)-11-cyano-9-formyl-8a-(methoxyamino)-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: 170135950
• Molecular Formula: C33H44N2O6
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.32
• IUPAC Name: methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-formyl-8a-(methoxyamino)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate
• SMILES: CON[C@@]12CC[C@]3(C)C(=CC(=O)C4C5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@]43C)[C@@]1(C)C=C(C#N)C(=O)[C@@]2(C)C=O
• InChI: InChI=1S/C33H44N2O6/c1-27(2)9-12-32(26(39)40-7)13-10-29(4)24(21(32)17-27)22(37)15-23-28(29,3)11-14-33(35-41-8)30(23,5)16-20(18-34)25(38)31(33,6)19-36/h15-16,19,21,24,35H,9-14,17H2,1-8H3/t21?,24?,28-,29-,30-,31-,32+,33+/m1/s1
• InChIKey: OIFRUBQDOJSHIA-GKUZKAMOSA-N
• XLogP: 4.83
• TPSA: 122.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-formyl-8a-(methoxyamino)-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,8aS,9R,12aR)-11-cyano-9-formyl-8a-(methoxyamino)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate (CID 170135950) is methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-formyl-8a-(methoxyamino)-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,8aS,9R,12aR)-11-cyano-9-formyl-8a-(methoxyamino)-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,8aS,9R,12aR)-11-cyano-9-formyl-8a-(methoxyamino)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,14a,14b-octahydro-1H-picene-4a-carboxylate is CON[C@@]12CC[C@]3(C)C(=CC(=O)C4C5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@]43C)[C@@]1(C)C=C(C#N)C(=O)[C@@]2(C)C=O.

What is the InChIKey of methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-formyl-8a-(methoxyamino)-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 OIFRUBQDOJSHIA-GKUZKAMOSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-27(2)9-12-32(26(39)40-7)13-10-29(4)24(21(32)17-27)22(37)15-23-28(29,3)11-14-33(35-41-8)30(23,5)16-20(18-34)25(38)31(33,6)19-36/h15-16,19,21,24,35H,9-14,17H2,1-8H3/t21?,24?,28-,29-,30-,31-,32+,33+/m1/s1.

What are the key properties of methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-formyl-8a-(methoxyamino)-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,8aS,9R,12aR)-11-cyano-9-formyl-8a-(methoxyamino)-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 564.72 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-formyl-8a-(methoxyamino)-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 170135950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).