(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H31FN4O8 — CID 90986612

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90986612) has the molecular formula C30H31FN4O8 and a molecular weight of 594.60 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90986612
• Molecular Formula: C30H31FN4O8
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.21
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cccc(C(=O)Nc2cc(F)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)c1
• InChI: InChI=1S/C30H31FN4O8/c1-34(2)14-7-5-6-12(8-14)29(42)33-18-11-17(31)15-9-13-10-16-22(35(3)4)25(38)21(28(32)41)27(40)30(16,43)26(39)19(13)24(37)20(15)23(18)36/h5-8,11,13,16,19,21-22,36,43H,9-10H2,1-4H3,(H2,32,41)(H,33,42)/t13-,16-,19?,21?,22-,30-/m0/s1
• InChIKey: AMOBOMPICIAJRL-KPSBCUNLSA-N
• XLogP: 0.32
• TPSA: 187.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	0.32
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 (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90986612) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cccc(C(=O)Nc2cc(F)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)c1.

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

The InChIKey is AMOBOMPICIAJRL-KPSBCUNLSA-N. The full InChI is InChI=1S/C30H31FN4O8/c1-34(2)14-7-5-6-12(8-14)29(42)33-18-11-17(31)15-9-13-10-16-22(35(3)4)25(38)21(28(32)41)27(40)30(16,43)26(39)19(13)24(37)20(15)23(18)36/h5-8,11,13,16,19,21-22,36,43H,9-10H2,1-4H3,(H2,32,41)(H,33,42)/t13-,16-,19?,21?,22-,30-/m0/s1.

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 594.60 g/mol, XLogP of 0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90986612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).