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

C27H27N3O9S — CID 90939903

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

(4aS,5aR,12aS)-9-(benzenesulfonamido)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90939903) has the molecular formula C27H27N3O9S and a molecular weight of 569.59 g/mol. Its IUPAC name is (4aS,5aR,12aS)-9-(benzenesulfonamido)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-9-(benzenesulfonamido)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90939903
• Molecular Formula: C27H27N3O9S
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.15
• IUPAC Name: (4aS,5aR,12aS)-9-(benzenesulfonamido)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(NS(=O)(=O)c2ccccc2)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/C27H27N3O9S/c1-30(2)17-11-16(29-40(38,39)14-6-4-3-5-7-14)22(32)20-15(17)9-12-8-13-10-18(31)21(26(28)36)25(35)27(13,37)24(34)19(12)23(20)33/h3-7,11-13,19,21,29,32,37H,8-10H2,1-2H3,(H2,28,36)/t12-,13+,19?,21?,27+/m1/s1
• InChIKey: BQYRBGKHADMWIL-FNQFCEAUSA-N
• XLogP: 0.19
• TPSA: 201.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-9-(benzenesulfonamido)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-9-(benzenesulfonamido)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90939903) is (4aS,5aR,12aS)-9-(benzenesulfonamido)-7-(dimethylamino)-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)-9-(benzenesulfonamido)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-9-(benzenesulfonamido)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(NS(=O)(=O)c2ccccc2)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)-9-(benzenesulfonamido)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is BQYRBGKHADMWIL-FNQFCEAUSA-N. The full InChI is InChI=1S/C27H27N3O9S/c1-30(2)17-11-16(29-40(38,39)14-6-4-3-5-7-14)22(32)20-15(17)9-12-8-13-10-18(31)21(26(28)36)25(35)27(13,37)24(34)19(12)23(20)33/h3-7,11-13,19,21,29,32,37H,8-10H2,1-2H3,(H2,28,36)/t12-,13+,19?,21?,27+/m1/s1.

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

(4aS,5aR,12aS)-9-(benzenesulfonamido)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-9-(benzenesulfonamido)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90939903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).