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

C26H26N2O9 — CID 10279181

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

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(furan-2-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10279181) has the molecular formula C26H26N2O9 and a molecular weight of 510.50 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(furan-2-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(furan-2-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 10279181
• Molecular Formula: C26H26N2O9
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.16
• IUPAC Name: (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(furan-2-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C[C@H]1c2c(-c3ccco3)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C26H26N2O9/c1-9-13-10(12-5-4-8-37-12)6-7-11(29)15(13)20(30)16-14(9)21(31)18-19(28(2)3)22(32)17(25(27)35)24(34)26(18,36)23(16)33/h4-9,14,16-19,21,29,31,36H,1-3H3,(H2,27,35)/t9-,14+,16?,17?,18+,19-,21-,26-/m0/s1
• InChIKey: FVYWDKDHSFHNTC-KLXLWPPNSA-N
• XLogP: -0.34
• TPSA: 188.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(furan-2-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10279181) is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(furan-2-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(furan-2-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2c(-c3ccco3)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.

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

The InChIKey is FVYWDKDHSFHNTC-KLXLWPPNSA-N. The full InChI is InChI=1S/C26H26N2O9/c1-9-13-10(12-5-4-8-37-12)6-7-11(29)15(13)20(30)16-14(9)21(31)18-19(28(2)3)22(32)17(25(27)35)24(34)26(18,36)23(16)33/h4-9,14,16-19,21,29,31,36H,1-3H3,(H2,27,35)/t9-,14+,16?,17?,18+,19-,21-,26-/m0/s1.

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

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(furan-2-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 510.50 g/mol, XLogP of -0.34, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(furan-2-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10279181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).