[(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate

C43H60N2O4 — CID 99647314

About [(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate

[(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate (PubChem CID 99647314) has the molecular formula C43H60N2O4 and a molecular weight of 668.96 g/mol. Its IUPAC name is [(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate
• PubChem CID: 99647314
• Molecular Formula: C43H60N2O4
• Molecular Weight: 668.96 g/mol
• Exact Mass: 668.46
• IUPAC Name: [(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@@]3(C)C4=C(CC[C@H](OC(=O)C(C)(C)C)C4)CN4C(=O)[C@@H](c5ccccc5)C(=O)N43)CCC[C@]12C
• InChI: InChI=1S/C43H60N2O4/c1-27(2)28(3)17-18-29(4)34-21-22-35-31(16-13-23-42(34,35)8)25-43(9)36-24-33(49-40(48)41(5,6)7)20-19-32(36)26-44-38(46)37(39(47)45(43)44)30-14-11-10-12-15-30/h10-12,14-15,17-18,25,27-29,33-35,37H,13,16,19-24,26H2,1-9H3/b18-17+,31-25+/t28-,29+,33-,34+,35-,37+,42+,43-/m0/s1
• InChIKey: LEMOATUKGRBMRI-LXPWWGDUSA-N
• XLogP: 9.19
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.96
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate (CID 99647314) is [(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@@]3(C)C4=C(CC[C@H](OC(=O)C(C)(C)C)C4)CN4C(=O)[C@@H](c5ccccc5)C(=O)N43)CCC[C@]12C.

What is the InChIKey of [(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate?

The InChIKey is LEMOATUKGRBMRI-LXPWWGDUSA-N. The full InChI is InChI=1S/C43H60N2O4/c1-27(2)28(3)17-18-29(4)34-21-22-35-31(16-13-23-42(34,35)8)25-43(9)36-24-33(49-40(48)41(5,6)7)20-19-32(36)26-44-38(46)37(39(47)45(43)44)30-14-11-10-12-15-30/h10-12,14-15,17-18,25,27-29,33-35,37H,13,16,19-24,26H2,1-9H3/b18-17+,31-25+/t28-,29+,33-,34+,35-,37+,42+,43-/m0/s1.

What are the key properties of [(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate?

[(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate has a molecular weight of 668.96 g/mol, XLogP of 9.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S,7S)-5-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-5-methyl-1,3-dioxo-2-phenyl-7,8,9,10-tetrahydro-6H-pyrazolo[1,2-b]phthalazin-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 99647314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).