(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile

C84H103ClN4O8Si — CID 160597447

About (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile

(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile (PubChem CID 160597447) has the molecular formula C84H103ClN4O8Si and a molecular weight of 1360.31 g/mol. Its IUPAC name is (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile.

Molecular Properties

• Compound Name: (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
• PubChem CID: 160597447
• Molecular Formula: C84H103ClN4O8Si
• Molecular Weight: 1360.31 g/mol
• Exact Mass: 1358.72
• IUPAC Name: (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
• SMILES: CC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(CO)CC[C@@H]12.CC1(C)[C@@H]2CC[C@@]3(C=CCl)CCCC=C3[C@@]2(C)CCC12OCCO2.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#C[Si](C)(C)C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C24H26N2O2Si.C21H31ClO2.C21H18N2O2.C18H28O2/c1-22(2)19-8-9-24(10-11-29(5,6)7)13-16(15-25)18(27)12-20(24)23(19,3)14-17(26-4)21(22)28;1-18(2)16-7-9-20(12-13-22)8-5-4-6-17(20)19(16,3)10-11-21(18)23-14-15-24-21;1-6-21-8-7-16-19(2,3)18(25)14(23-5)11-20(16,4)17(21)9-15(24)13(10-21)12-22;1-16(2)13-7-11-18(12-19)9-5-4-6-14(18)17(13,3)10-8-15(16)20/h12-14,19H,8-9H2,1-3,5-7H3;6,12-13,16H,4-5,7-11,14-15H2,1-3H3;1,9-11,16H,7-8H2,2-4H3;6,13,19H,4-5,7-12H2,1-3H3/t19-,23-,24+;16-,19-,20+;16-,20-,21-;13-,17-,18+/m0000/s1
• InChIKey: RDUZYLYXTDIHNU-GXSLXWQSSA-N
• XLogP: 17.73
• TPSA: 180.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1360.31
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?

The IUPAC name of (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile (CID 160597447) is (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile.

What is the SMILES notation for (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?

The canonical SMILES for (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile is CC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(CO)CC[C@@H]12.CC1(C)[C@@H]2CC[C@@]3(C=CCl)CCCC=C3[C@@]2(C)CCC12OCCO2.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#C[Si](C)(C)C)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?

The InChIKey is RDUZYLYXTDIHNU-GXSLXWQSSA-N. The full InChI is InChI=1S/C24H26N2O2Si.C21H31ClO2.C21H18N2O2.C18H28O2/c1-22(2)19-8-9-24(10-11-29(5,6)7)13-16(15-25)18(27)12-20(24)23(19,3)14-17(26-4)21(22)28;1-18(2)16-7-9-20(12-13-22)8-5-4-6-17(20)19(16,3)10-11-21(18)23-14-15-24-21;1-6-21-8-7-16-19(2,3)18(25)14(23-5)11-20(16,4)17(21)9-15(24)13(10-21)12-22;1-16(2)13-7-11-18(12-19)9-5-4-6-14(18)17(13,3)10-8-15(16)20/h12-14,19H,8-9H2,1-3,5-7H3;6,12-13,16H,4-5,7-11,14-15H2,1-3H3;1,9-11,16H,7-8H2,2-4H3;6,13,19H,4-5,7-12H2,1-3H3/t19-,23-,24+;16-,19-,20+;16-,20-,21-;13-,17-,18+/m0000/s1.

What are the key properties of (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile?

(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile has a molecular weight of 1360.31 g/mol, XLogP of 17.73, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile is sourced from PubChem (CID 160597447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).