(1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C36H42N2O9 — CID 123509904

About (1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 123509904) has the molecular formula C36H42N2O9 and a molecular weight of 646.74 g/mol. Its IUPAC name is (1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

• Compound Name: (1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• PubChem CID: 123509904
• Molecular Formula: C36H42N2O9
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.29
• IUPAC Name: (1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• SMILES: CN(C)[C@@H]1C(=O)C(C(=O)CC(C)(C)C)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(C(C)(C)C)cc(-c5cccc([N+](=O)[O-])c5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C36H42N2O9/c1-34(2,3)16-24(39)27-31(42)28(37(7)8)22-14-18-13-21-20(17-10-9-11-19(12-17)38(46)47)15-23(35(4,5)6)29(40)26(21)30(41)25(18)32(43)36(22,45)33(27)44/h9-12,15,18,22,28,40-41,44-45H,13-14,16H2,1-8H3/t18-,22-,28-,36-/m0/s1
• InChIKey: WMXYTUIKSQWRCP-DEBPRGDOSA-N
• XLogP: 5.36
• TPSA: 178.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The IUPAC name of (1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 123509904) is (1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

What is the SMILES notation for (1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The canonical SMILES for (1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CN(C)[C@@H]1C(=O)C(C(=O)CC(C)(C)C)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(C(C)(C)C)cc(-c5cccc([N+](=O)[O-])c5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The InChIKey is WMXYTUIKSQWRCP-DEBPRGDOSA-N. The full InChI is InChI=1S/C36H42N2O9/c1-34(2,3)16-24(39)27-31(42)28(37(7)8)22-14-18-13-21-20(17-10-9-11-19(12-17)38(46)47)15-23(35(4,5)6)29(40)26(21)30(41)25(18)32(43)36(22,45)33(27)44/h9-12,15,18,22,28,40-41,44-45H,13-14,16H2,1-8H3/t18-,22-,28-,36-/m0/s1.

What are the key properties of (1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

(1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 646.74 g/mol, XLogP of 5.36, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 123509904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).