(4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H22N4O9S — CID 91134400

About (4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91134400) has the molecular formula C28H22N4O9S and a molecular weight of 590.57 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91134400
• Molecular Formula: C28H22N4O9S
• Molecular Weight: 590.57 g/mol
• Exact Mass: 590.11
• IUPAC Name: (4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(Nc5nc(-c6cccc([N+](=O)[O-])c6)cs5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
• InChI: InChI=1S/C28H22N4O9S/c29-26(38)22-19(34)9-13-6-12-8-15-16(30-27-31-17(10-42-27)11-2-1-3-14(7-11)32(40)41)4-5-18(33)21(15)23(35)20(12)24(36)28(13,39)25(22)37/h1-5,7,10,12-13,20,22,33,39H,6,8-9H2,(H2,29,38)(H,30,31)/t12-,13+,20?,22?,28+/m1/s1
• InChIKey: USRFSASRQQBEDH-PCQBGVIKSA-N
• XLogP: 2.10
• TPSA: 219.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91134400) is (4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(Nc5nc(-c6cccc([N+](=O)[O-])c6)cs5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.

What is the InChIKey of (4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is USRFSASRQQBEDH-PCQBGVIKSA-N. The full InChI is InChI=1S/C28H22N4O9S/c29-26(38)22-19(34)9-13-6-12-8-15-16(30-27-31-17(10-42-27)11-2-1-3-14(7-11)32(40)41)4-5-18(33)21(15)23(35)20(12)24(36)28(13,39)25(22)37/h1-5,7,10,12-13,20,22,33,39H,6,8-9H2,(H2,29,38)(H,30,31)/t12-,13+,20?,22?,28+/m1/s1.

What are the key properties of (4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 590.57 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91134400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).