(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile

C50H66N2O4 — CID 160794498

About (4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile

(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile (PubChem CID 160794498) has the molecular formula C50H66N2O4 and a molecular weight of 759.09 g/mol. Its IUPAC name is (4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile.

Molecular Properties

• Compound Name: (4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
• PubChem CID: 160794498
• Molecular Formula: C50H66N2O4
• Molecular Weight: 759.09 g/mol
• Exact Mass: 758.50
• IUPAC Name: (4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
• SMILES: CC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(C)CC[C@@H]12.CC1=C2CCCC[C@]2(C)CCC1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C20H20N2O2.C18H28O.C12H18O/c1-18(2)15-6-7-19(3)9-12(11-21)14(23)8-16(19)20(15,4)10-13(22-5)17(18)24;1-16(2)13-8-11-17(3)10-6-5-7-14(17)18(13,4)12-9-15(16)19;1-9-10-5-3-4-7-12(10,2)8-6-11(9)13/h8-10,15H,6-7H2,1-4H3;7,13H,5-6,8-12H2,1-4H3;3-8H2,1-2H3/t15-,19-,20-;13-,17+,18-;12-/m001/s1
• InChIKey: SCGJRVWCDCKADI-NQRBLRBSSA-N
• XLogP: 11.93
• TPSA: 96.43 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.09
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?

The IUPAC name of (4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile (CID 160794498) is (4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile.

What is the SMILES notation for (4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?

The canonical SMILES for (4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile is CC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(C)CC[C@@H]12.CC1=C2CCCC[C@]2(C)CCC1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?

The InChIKey is SCGJRVWCDCKADI-NQRBLRBSSA-N. The full InChI is InChI=1S/C20H20N2O2.C18H28O.C12H18O/c1-18(2)15-6-7-19(3)9-12(11-21)14(23)8-16(19)20(15,4)10-13(22-5)17(18)24;1-16(2)13-8-11-17(3)10-6-5-7-14(17)18(13,4)12-9-15(16)19;1-9-10-5-3-4-7-12(10,2)8-6-11(9)13/h8-10,15H,6-7H2,1-4H3;7,13H,5-6,8-12H2,1-4H3;3-8H2,1-2H3/t15-,19-,20-;13-,17+,18-;12-/m001/s1.

What are the key properties of (4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?

(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile has a molecular weight of 759.09 g/mol, XLogP of 11.93, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(4bR,8aR,10aS)-6-isocyano-4b,8,8,10a-tetramethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile is sourced from PubChem (CID 160794498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).