(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide

C24H27N3O9 — CID 91259212

About (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide

(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide (PubChem CID 91259212) has the molecular formula C24H27N3O9 and a molecular weight of 501.49 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide
• PubChem CID: 91259212
• Molecular Formula: C24H27N3O9
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.17
• IUPAC Name: (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide
• SMILES: CN(C)c1cc(C(=O)NCCO)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C24H27N3O9/c1-27(2)13-8-12(23(35)26-3-4-28)18(30)16-11(13)6-9-5-10-7-14(29)17(22(25)34)21(33)24(10,36)20(32)15(9)19(16)31/h8-10,15,17,28,30,36H,3-7H2,1-2H3,(H2,25,34)(H,26,35)/t9-,10+,15?,17?,24+/m1/s1
• InChIKey: ZLWIJFLPTHOSOG-LRWRHERASA-N
• XLogP: -1.88
• TPSA: 204.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	5
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 (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide?

The IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide (CID 91259212) is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide?

The canonical SMILES for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide is CN(C)c1cc(C(=O)NCCO)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide?

The InChIKey is ZLWIJFLPTHOSOG-LRWRHERASA-N. The full InChI is InChI=1S/C24H27N3O9/c1-27(2)13-8-12(23(35)26-3-4-28)18(30)16-11(13)6-9-5-10-7-14(29)17(22(25)34)21(33)24(10,36)20(32)15(9)19(16)31/h8-10,15,17,28,30,36H,3-7H2,1-2H3,(H2,25,34)(H,26,35)/t9-,10+,15?,17?,24+/m1/s1.

What are the key properties of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide?

(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide has a molecular weight of 501.49 g/mol, XLogP of -1.88, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide is sourced from PubChem (CID 91259212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).