(5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane

C164H199N15O15 — CID 162157961

IUPAC(5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane
SMILESCC1(C)C(=O)/C(=C\O)C[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@@H]12.CC1(C)[C@@H]2CCC(C(=O)c3ccccc3)C(=O)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCCC(=O)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3c(-c4ccccc4)n[nH]c3[C@@]2(C)CCC12OCCO2.CC1(C)c2oncc2C[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@@H]12.[3H]C.[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3c(-c4ccccc4)n[nH]c3[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C22H28N2O2.C22H28O4.2C21H23N3O.C21H21N3O.C21H24N2O2.C20H24N2O.C15H24O3.CH4/c1-20(2)17-10-9-16-18(15-7-5-4-6-8-15)23-24-19(16)21(17,3)11-12-22(20)25-13-14-26-22;1-20(2)17-10-9-16(18(23)15-7-5-4-6-8-15)19(24)21(17,3)11-12-22(20)25-13-14-26-22;1-20(2)16-10-9-15-17(13-7-5-4-6-8-13)23-24-18(15)21(16,3)11-14-12-22-25-19(14)20;2*1-20(2)16-11-10-14-17(13-8-6-5-7-9-13)23-24-18(14)21(16,3)12-15(22-4)19(20)25;1-20(2)16-10-9-15-17(13-7-5-4-6-8-13)22-23-18(15)21(16,3)11-14(12-24)19(20)25;1-19(2)15-10-9-14-17(13-7-5-4-6-8-13)21-22-18(14)20(15,3)12-11-16(19)23;1-13(2)11-5-4-6-12(16)14(11,3)7-8-15(13)17-9-10-18-15;/h4-8,17H,9-14H2,1-3H3,(H,23,24);4-8,16-17H,9-14H2,1-3H3;4-8,12,16H,9-11H2,1-3H3,(H,23,24);5-9,16,25H,10-12H2,1-3H3,(H,23,24);5-9,12,16H,10-11H2,1-3H3,(H,23,24);4-8,12,16,24H,9-11H2,1-3H3,(H,22,23);4-8,15H,9-12H2,1-3H3,(H,21,22);11H,4-10H2,1-3H3;1H4/b;;;;;14-12-;;;/t17-,21-;16?,17-,21-;4*16-,21-;15-,20-;11-,14-;/m00000000./s1/i;;;;;;;;1T
InChIKeyZMBTZOFUMORZQV-OUGHEXHESA-N
MW2622.49 g/mol
LogP34.42
Rot. Bonds8

About (5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane

(5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane (PubChem CID 162157961) has the molecular formula C164H199N15O15 and a molecular weight of 2622.49 g/mol. Its IUPAC name is (5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane.

Molecular Properties

Compound Name(5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane
PubChem CID162157961
Molecular FormulaC164H199N15O15
Molecular Weight2622.49 g/mol
Exact Mass2620.54
IUPAC Name(5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane
SMILESCC1(C)C(=O)/C(=C\O)C[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@@H]12.CC1(C)[C@@H]2CCC(C(=O)c3ccccc3)C(=O)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCCC(=O)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3c(-c4ccccc4)n[nH]c3[C@@]2(C)CCC12OCCO2.CC1(C)c2oncc2C[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@@H]12.[3H]C.[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3c(-c4ccccc4)n[nH]c3[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C22H28N2O2.C22H28O4.2C21H23N3O.C21H21N3O.C21H24N2O2.C20H24N2O.C15H24O3.CH4/c1-20(2)17-10-9-16-18(15-7-5-4-6-8-15)23-24-19(16)21(17,3)11-12-22(20)25-13-14-26-22;1-20(2)17-10-9-16(18(23)15-7-5-4-6-8-15)19(24)21(17,3)11-12-22(20)25-13-14-26-22;1-20(2)16-10-9-15-17(13-7-5-4-6-8-13)23-24-18(15)21(16,3)11-14-12-22-25-19(14)20;2*1-20(2)16-11-10-14-17(13-8-6-5-7-9-13)23-24-18(14)21(16,3)12-15(22-4)19(20)25;1-20(2)16-10-9-15-17(13-7-5-4-6-8-13)22-23-18(15)21(16,3)11-14(12-24)19(20)25;1-19(2)15-10-9-14-17(13-7-5-4-6-8-13)21-22-18(14)20(15,3)12-11-16(19)23;1-13(2)11-5-4-6-12(16)14(11,3)7-8-15(13)17-9-10-18-15;/h4-8,17H,9-14H2,1-3H3,(H,23,24);4-8,16-17H,9-14H2,1-3H3;4-8,12,16H,9-11H2,1-3H3,(H,23,24);5-9,16,25H,10-12H2,1-3H3,(H,23,24);5-9,12,16H,10-11H2,1-3H3,(H,23,24);4-8,12,16,24H,9-11H2,1-3H3,(H,22,23);4-8,15H,9-12H2,1-3H3,(H,21,22);11H,4-10H2,1-3H3;1H4/b;;;;;14-12-;;;/t17-,21-;16?,17-,21-;4*16-,21-;15-,20-;11-,14-;/m00000000./s1/i;;;;;;;;1T
InChIKeyZMBTZOFUMORZQV-OUGHEXHESA-N
XLogP34.42
TPSA405.09 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002622.49
LogP ≤ 534.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane?
The IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane (CID 162157961) is (5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane.
What is the SMILES notation for (5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane?
The canonical SMILES for (5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane is CC1(C)C(=O)/C(=C\O)C[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@@H]12.CC1(C)[C@@H]2CCC(C(=O)c3ccccc3)C(=O)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCCC(=O)[C@@]2(C)CCC12OCCO2.CC1(C)[C@@H]2CCc3c(-c4ccccc4)n[nH]c3[C@@]2(C)CCC12OCCO2.CC1(C)c2oncc2C[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@@H]12.[3H]C.[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3c(-c4ccccc4)n[nH]c3[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3[nH]nc(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane?
The InChIKey is ZMBTZOFUMORZQV-OUGHEXHESA-N. The full InChI is InChI=1S/C22H28N2O2.C22H28O4.2C21H23N3O.C21H21N3O.C21H24N2O2.C20H24N2O.C15H24O3.CH4/c1-20(2)17-10-9-16-18(15-7-5-4-6-8-15)23-24-19(16)21(17,3)11-12-22(20)25-13-14-26-22;1-20(2)17-10-9-16(18(23)15-7-5-4-6-8-15)19(24)21(17,3)11-12-22(20)25-13-14-26-22;1-20(2)16-10-9-15-17(13-7-5-4-6-8-13)23-24-18(15)21(16,3)11-14-12-22-25-19(14)20;2*1-20(2)16-11-10-14-17(13-8-6-5-7-9-13)23-24-18(14)21(16,3)12-15(22-4)19(20)25;1-20(2)16-10-9-15-17(13-7-5-4-6-8-13)22-23-18(15)21(16,3)11-14(12-24)19(20)25;1-19(2)15-10-9-14-17(13-7-5-4-6-8-13)21-22-18(14)20(15,3)12-11-16(19)23;1-13(2)11-5-4-6-12(16)14(11,3)7-8-15(13)17-9-10-18-15;/h4-8,17H,9-14H2,1-3H3,(H,23,24);4-8,16-17H,9-14H2,1-3H3;4-8,12,16H,9-11H2,1-3H3,(H,23,24);5-9,16,25H,10-12H2,1-3H3,(H,23,24);5-9,12,16H,10-11H2,1-3H3,(H,23,24);4-8,12,16,24H,9-11H2,1-3H3,(H,22,23);4-8,15H,9-12H2,1-3H3,(H,21,22);11H,4-10H2,1-3H3;1H4/b;;;;;14-12-;;;/t17-,21-;16?,17-,21-;4*16-,21-;15-,20-;11-,14-;/m00000000./s1/i;;;;;;;;1T.
What are the key properties of (5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane?
(5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane has a molecular weight of 2622.49 g/mol, XLogP of 34.42, 8 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-6,6,9a-trimethyl-3-phenyl-1,4,5,5a,8,9-hexahydrobenzo[g]indazol-7-one;(5aR,10aS)-6,6,10a-trimethyl-3-phenyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole;(5'aR,9'aS)-6',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole];(4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(4'aS,8'aS)-2'-benzoyl-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-1'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-one;(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-3-phenyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol;(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-3-phenyl-1,4,5,5a-tetrahydrobenzo[g]indazol-7-one;tritiomethane is sourced from PubChem (CID 162157961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).