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

C28H23N3O7S — CID 90684899

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

(4aS,5aR,12aS)-10,12a-dihydroxy-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 90684899) has the molecular formula C28H23N3O7S and a molecular weight of 545.57 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10,12a-dihydroxy-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: (4aS,5aR,12aS)-10,12a-dihydroxy-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: 90684899
• Molecular Formula: C28H23N3O7S
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.13
• IUPAC Name: (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4ccc(Nc5ncc(-c6ccccc6)s5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
• InChI: InChI=1S/C28H23N3O7S/c29-26(37)21-17(32)10-15-9-14-8-13-6-7-16(31-27-30-11-18(39-27)12-4-2-1-3-5-12)22(33)19(13)23(34)20(14)24(35)28(15,38)25(21)36/h1-7,11,14-15,20-21,33,38H,8-10H2,(H2,29,37)(H,30,31)/t14-,15-,20?,21?,28-/m0/s1
• InChIKey: FGPXAXAVOYASJJ-YVUNCXFDSA-N
• XLogP: 2.19
• TPSA: 176.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	2.19
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)-10,12a-dihydroxy-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 (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90684899) is (4aS,5aR,12aS)-10,12a-dihydroxy-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 (4aS,5aR,12aS)-10,12a-dihydroxy-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 (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4ccc(Nc5ncc(-c6ccccc6)s5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.

What is the InChIKey of (4aS,5aR,12aS)-10,12a-dihydroxy-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 FGPXAXAVOYASJJ-YVUNCXFDSA-N. The full InChI is InChI=1S/C28H23N3O7S/c29-26(37)21-17(32)10-15-9-14-8-13-6-7-16(31-27-30-11-18(39-27)12-4-2-1-3-5-12)22(33)19(13)23(34)20(14)24(35)28(15,38)25(21)36/h1-7,11,14-15,20-21,33,38H,8-10H2,(H2,29,37)(H,30,31)/t14-,15-,20?,21?,28-/m0/s1.

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

(4aS,5aR,12aS)-10,12a-dihydroxy-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 545.57 g/mol, XLogP of 2.19, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-10,12a-dihydroxy-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 90684899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).