(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C31H34N2O8 — CID 91035224

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91035224) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 91035224
• Molecular Formula: C31H34N2O8
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.23
• IUPAC Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CCC(=O)Cc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)cc1
• InChI: InChI=1S/C31H34N2O8/c1-4-17(34)11-14-5-7-15(8-6-14)18-9-10-21(35)23-19(18)12-16-13-20-25(33(2)3)27(37)24(30(32)40)29(39)31(20,41)28(38)22(16)26(23)36/h5-10,16,20,22,24-25,27,35,37,41H,4,11-13H2,1-3H3,(H2,32,40)/t16-,20-,22?,24?,25-,27?,31-/m1/s1
• InChIKey: NIPHEMRTGRFPAV-ATADBSINSA-N
• XLogP: 0.85
• TPSA: 175.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91035224) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CCC(=O)Cc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)cc1.

What is the InChIKey of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is NIPHEMRTGRFPAV-ATADBSINSA-N. The full InChI is InChI=1S/C31H34N2O8/c1-4-17(34)11-14-5-7-15(8-6-14)18-9-10-21(35)23-19(18)12-16-13-20-25(33(2)3)27(37)24(30(32)40)29(39)31(20,41)28(38)22(16)26(23)36/h5-10,16,20,22,24-25,27,35,37,41H,4,11-13H2,1-3H3,(H2,32,40)/t16-,20-,22?,24?,25-,27?,31-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91035224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).