(1S,4aR,11aR,12aS)-11a,12a-diamino-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,6,7-trihydroxy-10-(3-nitrophenyl)-2,5-dioxo-11,12-dihydro-1H-tetracene-4a-carbonitrile

C37H43N5O8 — CID 59995206

About (1S,4aR,11aR,12aS)-11a,12a-diamino-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,6,7-trihydroxy-10-(3-nitrophenyl)-2,5-dioxo-11,12-dihydro-1H-tetracene-4a-carbonitrile

(1S,4aR,11aR,12aS)-11a,12a-diamino-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,6,7-trihydroxy-10-(3-nitrophenyl)-2,5-dioxo-11,12-dihydro-1H-tetracene-4a-carbonitrile (PubChem CID 59995206) has the molecular formula C37H43N5O8 and a molecular weight of 685.78 g/mol. Its IUPAC name is (1S,4aR,11aR,12aS)-11a,12a-diamino-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,6,7-trihydroxy-10-(3-nitrophenyl)-2,5-dioxo-11,12-dihydro-1H-tetracene-4a-carbonitrile.

Molecular Properties

• Compound Name: (1S,4aR,11aR,12aS)-11a,12a-diamino-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,6,7-trihydroxy-10-(3-nitrophenyl)-2,5-dioxo-11,12-dihydro-1H-tetracene-4a-carbonitrile
• PubChem CID: 59995206
• Molecular Formula: C37H43N5O8
• Molecular Weight: 685.78 g/mol
• Exact Mass: 685.31
• IUPAC Name: (1S,4aR,11aR,12aS)-11a,12a-diamino-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,6,7-trihydroxy-10-(3-nitrophenyl)-2,5-dioxo-11,12-dihydro-1H-tetracene-4a-carbonitrile
• SMILES: CN(C)[C@@H]1C(=O)C(C(=O)CC(C)(C)C)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(O)c(C(C)(C)C)cc(-c5cccc([N+](=O)[O-])c5)c4C[C@@]3(N)C[C@@]12N
• InChI: InChI=1S/C37H43N5O8/c1-33(2,3)15-23(43)25-29(46)30(41(7)8)37(40)16-35(39)14-21-20(18-10-9-11-19(12-18)42(49)50)13-22(34(4,5)6)27(44)24(21)28(45)26(35)32(48)36(37,17-38)31(25)47/h9-13,30,44-45,47H,14-16,39-40H2,1-8H3/t30-,35-,36+,37-/m1/s1
• InChIKey: MVHULAPJWMMFEF-PLDHMTMYSA-N
• XLogP: 4.30
• TPSA: 234.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.78
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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)-11a,12a-diamino-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,6,7-trihydroxy-10-(3-nitrophenyl)-2,5-dioxo-11,12-dihydro-1H-tetracene-4a-carbonitrile?

The IUPAC name of (1S,4aR,11aR,12aS)-11a,12a-diamino-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,6,7-trihydroxy-10-(3-nitrophenyl)-2,5-dioxo-11,12-dihydro-1H-tetracene-4a-carbonitrile (CID 59995206) is (1S,4aR,11aR,12aS)-11a,12a-diamino-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,6,7-trihydroxy-10-(3-nitrophenyl)-2,5-dioxo-11,12-dihydro-1H-tetracene-4a-carbonitrile.

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

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

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

The InChIKey is MVHULAPJWMMFEF-PLDHMTMYSA-N. The full InChI is InChI=1S/C37H43N5O8/c1-33(2,3)15-23(43)25-29(46)30(41(7)8)37(40)16-35(39)14-21-20(18-10-9-11-19(12-18)42(49)50)13-22(34(4,5)6)27(44)24(21)28(45)26(35)32(48)36(37,17-38)31(25)47/h9-13,30,44-45,47H,14-16,39-40H2,1-8H3/t30-,35-,36+,37-/m1/s1.

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

(1S,4aR,11aR,12aS)-11a,12a-diamino-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,6,7-trihydroxy-10-(3-nitrophenyl)-2,5-dioxo-11,12-dihydro-1H-tetracene-4a-carbonitrile has a molecular weight of 685.78 g/mol, XLogP of 4.30, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aR,11aR,12aS)-11a,12a-diamino-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,6,7-trihydroxy-10-(3-nitrophenyl)-2,5-dioxo-11,12-dihydro-1H-tetracene-4a-carbonitrile is sourced from PubChem (CID 59995206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).