(4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H32N2O8 — CID 91511362

About (4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91511362) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91511362
• Molecular Formula: C26H32N2O8
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.22
• IUPAC Name: (4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCCCCc1ccc(O)c2c1C[C@H]1C(C2=O)C(=O)[C@@]2(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]2[C@@H]1O
• InChI: InChI=1S/C26H32N2O8/c1-4-5-6-7-11-8-9-14(29)15-12(11)10-13-16(21(15)31)23(33)26(36)18(20(13)30)19(28(2)3)22(32)17(24(26)34)25(27)35/h8-9,13,16-20,29-30,36H,4-7,10H2,1-3H3,(H2,27,35)/t13-,16?,17?,18-,19+,20+,26+/m0/s1
• InChIKey: YPYKJGZGJMGBTL-IMGARADOSA-N
• XLogP: -0.43
• TPSA: 175.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91511362) is (4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCCCc1ccc(O)c2c1C[C@H]1C(C2=O)C(=O)[C@@]2(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]2[C@@H]1O.

What is the InChIKey of (4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is YPYKJGZGJMGBTL-IMGARADOSA-N. The full InChI is InChI=1S/C26H32N2O8/c1-4-5-6-7-11-8-9-14(29)15-12(11)10-13-16(21(15)31)23(33)26(36)18(20(13)30)19(28(2)3)22(32)17(24(26)34)25(27)35/h8-9,13,16-20,29-30,36H,4-7,10H2,1-3H3,(H2,27,35)/t13-,16?,17?,18-,19+,20+,26+/m0/s1.

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

(4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 500.55 g/mol, XLogP of -0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5R,5aS,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91511362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).