(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H31N3O8 — CID 90896335

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90896335) has the molecular formula C30H31N3O8 and a molecular weight of 561.59 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90896335
• Molecular Formula: C30H31N3O8
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.21
• IUPAC Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCC(=O)Nc1ccc(-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/C30H31N3O8/c1-4-20(35)32-15-7-5-13(6-8-15)16-9-10-19(34)22-17(16)11-14-12-18-24(33(2)3)26(37)23(29(31)40)28(39)30(18,41)27(38)21(14)25(22)36/h5-10,14,18,21,23-24,34,41H,4,11-12H2,1-3H3,(H2,31,40)(H,32,35)/t14-,18-,21?,23?,24-,30-/m1/s1
• InChIKey: WELBNWLVRKLHMU-VYSPRQALSA-N
• XLogP: 0.88
• TPSA: 184.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	0.88
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)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90896335) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCC(=O)Nc1ccc(-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)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is WELBNWLVRKLHMU-VYSPRQALSA-N. The full InChI is InChI=1S/C30H31N3O8/c1-4-20(35)32-15-7-5-13(6-8-15)16-9-10-19(34)22-17(16)11-14-12-18-24(33(2)3)26(37)23(29(31)40)28(39)30(18,41)27(38)21(14)25(22)36/h5-10,14,18,21,23-24,34,41H,4,11-12H2,1-3H3,(H2,31,40)(H,32,35)/t14-,18-,21?,23?,24-,30-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 561.59 g/mol, XLogP of 0.88, 5 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)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propanoylamino)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90896335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).