(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H27FN4O7S — CID 90857497

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90857497) has the molecular formula C30H27FN4O7S and a molecular weight of 606.63 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90857497
• Molecular Formula: C30H27FN4O7S
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.16
• IUPAC Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(ccc(Nc5nc(-c6ccc(F)cc6)cs5)c4O)C[C@@H]3C[C@H]12
• InChI: InChI=1S/C30H27FN4O7S/c1-35(2)22-16-10-14-9-13-5-8-17(33-29-34-18(11-43-29)12-3-6-15(31)7-4-12)23(36)19(13)24(37)20(14)26(39)30(16,42)27(40)21(25(22)38)28(32)41/h3-8,11,14,16,20-22,36,42H,9-10H2,1-2H3,(H2,32,41)(H,33,34)/t14-,16-,20?,21?,22-,30-/m1/s1
• InChIKey: FPDDDSGHZMXKEK-CRTBZPCHSA-N
• XLogP: 1.87
• TPSA: 179.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90857497) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(ccc(Nc5nc(-c6ccc(F)cc6)cs5)c4O)C[C@@H]3C[C@H]12.

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

The InChIKey is FPDDDSGHZMXKEK-CRTBZPCHSA-N. The full InChI is InChI=1S/C30H27FN4O7S/c1-35(2)22-16-10-14-9-13-5-8-17(33-29-34-18(11-43-29)12-3-6-15(31)7-4-12)23(36)19(13)24(37)20(14)26(39)30(16,42)27(40)21(25(22)38)28(32)41/h3-8,11,14,16,20-22,36,42H,9-10H2,1-2H3,(H2,32,41)(H,33,34)/t14-,16-,20?,21?,22-,30-/m1/s1.

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

(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 606.63 g/mol, XLogP of 1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90857497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).