(5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane

C105H153BrN10O9 — CID 158576477

About (5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane

(5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane (PubChem CID 158576477) has the molecular formula C105H153BrN10O9 and a molecular weight of 1779.34 g/mol. Its IUPAC name is (5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane.

Molecular Properties

• Compound Name: (5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane
• PubChem CID: 158576477
• Molecular Formula: C105H153BrN10O9
• Molecular Weight: 1779.34 g/mol
• Exact Mass: 1777.10
• IUPAC Name: (5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane
• SMILES: C.C.C.C.C.CC[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@@H]12.CC[C@@H]1C(=O)CC[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@@H]12.CC[C@H]1[C@@H]2CCc3c(nn(C)c3-c3ccccc3)[C@@]2(C)CCC12OCCO2.CC[C@H]1[C@@H]2CCc3c(nn(C)c3Br)[C@@]2(C)CCC12OCCO2.CC[C@H]1[C@@H]2CCc3cn(C)nc3[C@@]2(C)CCC12OCCO2
• InChI: InChI=1S/C23H30N2O2.C22H26N2O2.C21H26N2O.C17H25BrN2O2.C17H26N2O2.5CH4/c1-4-18-19-11-10-17-20(16-8-6-5-7-9-16)25(3)24-21(17)22(19,2)12-13-23(18)26-14-15-27-23;1-4-16-18-11-10-17-19(14-8-6-5-7-9-14)24(3)23-21(17)22(18,2)12-15(13-25)20(16)26;1-4-15-17-11-10-16-19(14-8-6-5-7-9-14)23(3)22-20(16)21(17,2)13-12-18(15)24;1-4-12-13-6-5-11-14(19-20(3)15(11)18)16(13,2)7-8-17(12)21-9-10-22-17;1-4-13-14-6-5-12-11-19(3)18-15(12)16(14,2)7-8-17(13)20-9-10-21-17;;;;;/h5-9,18-19H,4,10-15H2,1-3H3;5-9,13,16,18,25H,4,10-12H2,1-3H3;5-9,15,17H,4,10-13H2,1-3H3;12-13H,4-10H2,1-3H3;11,13-14H,4-10H2,1-3H3;5*1H4/b;15-13-;;;;;;;;/t18-,19-,22-;16-,18-,22-;15-,17-,21-;12-,13-,16-;13-,14-,16-;;;;;/m00000...../s1
• InChIKey: HSSKKZZLLIVHLT-AAQSZFASSA-N
• XLogP: 22.66
• TPSA: 198.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1779.34
LogP ≤ 5	22.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane?

The IUPAC name of (5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane (CID 158576477) is (5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane.

What is the SMILES notation for (5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane?

The canonical SMILES for (5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane is C.C.C.C.C.CC[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@@H]12.CC[C@@H]1C(=O)CC[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@@H]12.CC[C@H]1[C@@H]2CCc3c(nn(C)c3-c3ccccc3)[C@@]2(C)CCC12OCCO2.CC[C@H]1[C@@H]2CCc3c(nn(C)c3Br)[C@@]2(C)CCC12OCCO2.CC[C@H]1[C@@H]2CCc3cn(C)nc3[C@@]2(C)CCC12OCCO2.

What is the InChIKey of (5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane?

The InChIKey is HSSKKZZLLIVHLT-AAQSZFASSA-N. The full InChI is InChI=1S/C23H30N2O2.C22H26N2O2.C21H26N2O.C17H25BrN2O2.C17H26N2O2.5CH4/c1-4-18-19-11-10-17-20(16-8-6-5-7-9-16)25(3)24-21(17)22(19,2)12-13-23(18)26-14-15-27-23;1-4-16-18-11-10-17-19(14-8-6-5-7-9-14)24(3)23-21(17)22(18,2)12-15(13-25)20(16)26;1-4-15-17-11-10-16-19(14-8-6-5-7-9-14)23(3)22-20(16)21(17,2)13-12-18(15)24;1-4-12-13-6-5-11-14(19-20(3)15(11)18)16(13,2)7-8-17(12)21-9-10-22-17;1-4-13-14-6-5-12-11-19(3)18-15(12)16(14,2)7-8-17(13)20-9-10-21-17;;;;;/h5-9,18-19H,4,10-15H2,1-3H3;5-9,13,16,18,25H,4,10-12H2,1-3H3;5-9,15,17H,4,10-13H2,1-3H3;12-13H,4-10H2,1-3H3;11,13-14H,4-10H2,1-3H3;5*1H4/b;15-13-;;;;;;;;/t18-,19-,22-;16-,18-,22-;15-,17-,21-;12-,13-,16-;13-,14-,16-;;;;;/m00000...../s1.

What are the key properties of (5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane?

(5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane has a molecular weight of 1779.34 g/mol, XLogP of 22.66, 8 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (5'aS,6'S,9'aS)-3'-bromo-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,9aS)-6-ethyl-2,9a-dimethyl-3-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-6'-ethyl-2',9'a-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-6-ethyl-8-(hydroxymethylidene)-2,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;methane is sourced from PubChem (CID 158576477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).