(4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H31N3O8 — CID 90799938

About (4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90799938) has the molecular formula C28H31N3O8 and a molecular weight of 537.57 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90799938
• Molecular Formula: C28H31N3O8
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.21
• IUPAC Name: (4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)Cc1ccc(-c2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4C[C@@H]2C3)o1
• InChI: InChI=1S/C28H31N3O8/c1-30(2)11-14-5-6-19(39-14)16-10-17(31(3)4)15-8-12-7-13-9-18(32)22(27(29)37)26(36)28(13,38)25(35)20(12)24(34)21(15)23(16)33/h5-6,10,12-13,20,22,33,38H,7-9,11H2,1-4H3,(H2,29,37)/t12-,13+,20?,22?,28+/m1/s1
• InChIKey: QECBQVOWGLVSMM-PCQBGVIKSA-N
• XLogP: 0.71
• TPSA: 171.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
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)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90799938) is (4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)Cc1ccc(-c2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4C[C@@H]2C3)o1.

What is the InChIKey of (4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is QECBQVOWGLVSMM-PCQBGVIKSA-N. The full InChI is InChI=1S/C28H31N3O8/c1-30(2)11-14-5-6-19(39-14)16-10-17(31(3)4)15-8-12-7-13-9-18(32)22(27(29)37)26(36)28(13,38)25(35)20(12)24(34)21(15)23(16)33/h5-6,10,12-13,20,22,33,38H,7-9,11H2,1-4H3,(H2,29,37)/t12-,13+,20?,22?,28+/m1/s1.

What are the key properties of (4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-7-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90799938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).