(4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate

C115H161N5O10S — CID 159311880

About (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate

(4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate (PubChem CID 159311880) has the molecular formula C115H161N5O10S and a molecular weight of 1805.64 g/mol. Its IUPAC name is (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate.

Molecular Properties

• Compound Name: (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate
• PubChem CID: 159311880
• Molecular Formula: C115H161N5O10S
• Molecular Weight: 1805.64 g/mol
• Exact Mass: 1804.20
• IUPAC Name: (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate
• SMILES: CC1(C)C(=O)CC[C@]2(C)C3=CCCC(OC(=S)n4ccnc4)[C@]3(C)CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(C)CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)C3=CCC[C@@H](O)[C@]3(C)CC[C@@H]12.CC1(C)c2oncc2C[C@]2(C)C3=CC(=O)CC[C@]3(C)CC[C@@H]12.CC1(C)c2oncc2C[C@]2(C)C3=CCCC[C@]3(C)CC[C@@H]12.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)CC[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C22H30N2O2S.C19H25NO2.C19H23NO2.C19H27NO.C18H28O2.C18H28O/c1-20(2)15-8-10-22(4)16(21(15,3)11-9-17(20)25)6-5-7-18(22)26-19(27)24-13-12-23-14-24;1-17(2)14-6-8-18(3)7-5-13(21)9-15(18)19(14,4)10-12-11-20-22-16(12)17;1-17(2)14-7-9-18(3)8-6-12(21)10-15(18)19(14,4)11-13(20-5)16(17)22;1-17(2)14-8-10-18(3)9-6-5-7-15(18)19(14,4)11-13-12-20-21-16(13)17;1-16(2)12-8-10-18(4)13(6-5-7-15(18)20)17(12,3)11-9-14(16)19;1-16(2)13-8-11-17(3)10-6-5-7-14(17)18(13,4)12-9-15(16)19/h6,12-15,18H,5,7-11H2,1-4H3;9,11,14H,5-8,10H2,1-4H3;10-11,14H,6-9H2,1-4H3;7,12,14H,5-6,8-11H2,1-4H3;6,12,15,20H,5,7-11H2,1-4H3;7,13H,5-6,8-12H2,1-4H3/t15-,18?,21-,22+;3*14-,18+,19-;12-,15+,17-,18+;13-,17+,18-/m000000/s1
• InChIKey: LCQOUVUZVVKDNG-UOOPMOSESA-N
• XLogP: 27.09
• TPSA: 206.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 1
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1805.64
LogP ≤ 5	27.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate?

The IUPAC name of (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate (CID 159311880) is (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate.

What is the SMILES notation for (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate?

The canonical SMILES for (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate is CC1(C)C(=O)CC[C@]2(C)C3=CCCC(OC(=S)n4ccnc4)[C@]3(C)CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(C)CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)C3=CCC[C@@H](O)[C@]3(C)CC[C@@H]12.CC1(C)c2oncc2C[C@]2(C)C3=CC(=O)CC[C@]3(C)CC[C@@H]12.CC1(C)c2oncc2C[C@]2(C)C3=CCCC[C@]3(C)CC[C@@H]12.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)CC[C@]3(C)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate?

The InChIKey is LCQOUVUZVVKDNG-UOOPMOSESA-N. The full InChI is InChI=1S/C22H30N2O2S.C19H25NO2.C19H23NO2.C19H27NO.C18H28O2.C18H28O/c1-20(2)15-8-10-22(4)16(21(15,3)11-9-17(20)25)6-5-7-18(22)26-19(27)24-13-12-23-14-24;1-17(2)14-6-8-18(3)7-5-13(21)9-15(18)19(14,4)10-12-11-20-22-16(12)17;1-17(2)14-7-9-18(3)8-6-12(21)10-15(18)19(14,4)11-13(20-5)16(17)22;1-17(2)14-8-10-18(3)9-6-5-7-15(18)19(14,4)11-13-12-20-21-16(13)17;1-16(2)12-8-10-18(4)13(6-5-7-15(18)20)17(12,3)11-9-14(16)19;1-16(2)13-8-11-17(3)10-6-5-7-14(17)18(13,4)12-9-15(16)19/h6,12-15,18H,5,7-11H2,1-4H3;9,11,14H,5-8,10H2,1-4H3;10-11,14H,6-9H2,1-4H3;7,12,14H,5-6,8-11H2,1-4H3;6,12,15,20H,5,7-11H2,1-4H3;7,13H,5-6,8-12H2,1-4H3/t15-,18?,21-,22+;3*14-,18+,19-;12-,15+,17-,18+;13-,17+,18-/m000000/s1.

What are the key properties of (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate?

(4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate has a molecular weight of 1805.64 g/mol, XLogP of 27.09, 1 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole;(4aS,6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one;(4aS,8aR,10aR)-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aS,8R,8aR,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR,8aS,10aR)-3-isocyano-1,1,4a,8a-tetramethyl-8,9,10,10a-tetrahydro-7H-phenanthrene-2,6-dione;O-[(4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,8a,9,10-octahydrophenanthren-1-yl] imidazole-1-carbothioate is sourced from PubChem (CID 159311880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).