(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H25N3O8S — CID 91316114

About (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91316114) has the molecular formula C29H25N3O8S and a molecular weight of 575.60 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91316114
• Molecular Formula: C29H25N3O8S
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.14
• IUPAC Name: (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C[C@H]1c2ccc(Nc3ncc(-c4ccccc4)s3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C29H25N3O8S/c1-11-13-7-8-15(32-28-31-10-17(41-28)12-5-3-2-4-6-12)23(35)19(13)24(36)21-18(11)22(34)14-9-16(33)20(27(30)39)25(37)29(14,40)26(21)38/h2-8,10-11,14,18,20-22,34-35,40H,9H2,1H3,(H2,30,39)(H,31,32)/t11-,14+,18+,20?,21?,22+,29+/m0/s1
• InChIKey: CDXORPWFNLLWIN-PAGNHHAHSA-N
• XLogP: 1.73
• TPSA: 196.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	5
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 (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91316114) is (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2ccc(Nc3ncc(-c4ccccc4)s3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.

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

The InChIKey is CDXORPWFNLLWIN-PAGNHHAHSA-N. The full InChI is InChI=1S/C29H25N3O8S/c1-11-13-7-8-15(32-28-31-10-17(41-28)12-5-3-2-4-6-12)23(35)19(13)24(36)21-18(11)22(34)14-9-16(33)20(27(30)39)25(37)29(14,40)26(21)38/h2-8,10-11,14,18,20-22,34-35,40H,9H2,1H3,(H2,30,39)(H,31,32)/t11-,14+,18+,20?,21?,22+,29+/m0/s1.

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

(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 575.60 g/mol, XLogP of 1.73, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91316114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).