bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]

C100H150N12O15 — CID 158352014

About bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]

bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole] (PubChem CID 158352014) has the molecular formula C100H150N12O15 and a molecular weight of 1760.37 g/mol. Its IUPAC name is bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole].

Molecular Properties

• Compound Name: bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]
• PubChem CID: 158352014
• Molecular Formula: C100H150N12O15
• Molecular Weight: 1760.37 g/mol
• Exact Mass: 1759.13
• IUPAC Name: bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]
• SMILES: CN1N=C2C(C)(CC[C@H]3C(C)(C)C(=O)CC[C@]23C)C1=O.CN1N=C2C(C)(CC[C@H]3C(C)(C)C(=O)CC[C@]23C)C1=O.COc1c2c(nn1C)[C@@]1(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]1CC2.COc1c2c(nn1C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2.COc1c2c(nn1C)[C@@]1(C)CCC3(OCCO3)C(C)(C)[C@@H]1CC2.Cn1[nH]c2c(c1=O)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3
• InChI: InChI=1S/C18H28N2O3.C17H26N2O3.C17H24N2O3.3C16H24N2O2/c1-16(2)13-7-6-12-14(19-20(4)15(12)21-5)17(13,3)8-9-18(16)22-10-11-23-18;1-15(2)12-6-5-11-13(18-19(4)14(11)20)16(12,3)7-8-17(15)21-9-10-22-17;1-16(2)12-7-6-11-13(18-19(4)15(11)22-5)17(12,3)8-10(9-20)14(16)21;2*1-14(2)10-6-8-16(4)12(17-18(5)13(16)20)15(10,3)9-7-11(14)19;1-15(2)11-7-6-10-13(17-18(4)14(10)20-5)16(11,3)9-8-12(15)19/h13H,6-11H2,1-5H3;12,18H,5-10H2,1-4H3;9,12,20H,6-8H2,1-5H3;2*10H,6-9H2,1-5H3;11H,6-9H2,1-5H3/b;;10-9-;;;/t13-,17-;12-,16-;12-,17-;2*10-,15-,16?;11-,16-/m000000/s1
• InChIKey: GSKYCCOJUFDFSB-WJZUQLAQSA-N
• XLogP: 15.49
• TPSA: 309.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 3
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.37
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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 bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]?

The IUPAC name of bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole] (CID 158352014) is bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole].

What is the SMILES notation for bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]?

The canonical SMILES for bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole] is CN1N=C2C(C)(CC[C@H]3C(C)(C)C(=O)CC[C@]23C)C1=O.CN1N=C2C(C)(CC[C@H]3C(C)(C)C(=O)CC[C@]23C)C1=O.COc1c2c(nn1C)[C@@]1(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]1CC2.COc1c2c(nn1C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2.COc1c2c(nn1C)[C@@]1(C)CCC3(OCCO3)C(C)(C)[C@@H]1CC2.Cn1[nH]c2c(c1=O)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.

What is the InChIKey of bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]?

The InChIKey is GSKYCCOJUFDFSB-WJZUQLAQSA-N. The full InChI is InChI=1S/C18H28N2O3.C17H26N2O3.C17H24N2O3.3C16H24N2O2/c1-16(2)13-7-6-12-14(19-20(4)15(12)21-5)17(13,3)8-9-18(16)22-10-11-23-18;1-15(2)12-6-5-11-13(18-19(4)14(11)20)16(12,3)7-8-17(15)21-9-10-22-17;1-16(2)12-7-6-11-13(18-19(4)15(11)22-5)17(12,3)8-10(9-20)14(16)21;2*1-14(2)10-6-8-16(4)12(17-18(5)13(16)20)15(10,3)9-7-11(14)19;1-15(2)11-7-6-10-13(17-18(4)14(10)20-5)16(11,3)9-8-12(15)19/h13H,6-11H2,1-5H3;12,18H,5-10H2,1-4H3;9,12,20H,6-8H2,1-5H3;2*10H,6-9H2,1-5H3;11H,6-9H2,1-5H3/b;;10-9-;;;/t13-,17-;12-,16-;12-,17-;2*10-,15-,16?;11-,16-/m000000/s1.

What are the key properties of bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole]?

bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole] has a molecular weight of 1760.37 g/mol, XLogP of 15.49, 3 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis((5aR,9aS)-2,3a,6,6,9a-pentamethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3,7-dione);(5'aR,9'aS)-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-1,4,5,5a,8,9-hexahydrobenzo[g]indazole]-3'-one;(5aR,8Z,9aS)-8-(hydroxymethylidene)-3-methoxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-one;(5aR,9aS)-3-methoxy-2,6,6,9a-tetramethyl-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one;(5'aR,9'aS)-3'-methoxy-2',6',6',9'a-tetramethylspiro[1,3-dioxolane-2,7'-5,5a,8,9-tetrahydro-4H-benzo[g]indazole] is sourced from PubChem (CID 158352014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).