(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H26N2O9 — CID 90758490

About (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 90758490) has the molecular formula C28H26N2O9 and a molecular weight of 534.52 g/mol. Its IUPAC name is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 90758490
• Molecular Formula: C28H26N2O9
• Molecular Weight: 534.52 g/mol
• Exact Mass: 534.16
• IUPAC Name: (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)c1cc(-c2cccc([N+](=O)[O-])c2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H26N2O9/c1-11(2)16-10-17(12-4-3-5-15(7-12)30(38)39)23(32)21-18(16)8-13-6-14-9-19(31)22(27(29)36)26(35)28(14,37)25(34)20(13)24(21)33/h3-5,7,10-11,13-14,32-33,35,37H,6,8-9H2,1-2H3,(H2,29,36)/t13-,14+,28+/m1/s1
• InChIKey: KVMWLSXJFZCCKV-VSGRFQRGSA-N
• XLogP: 3.12
• TPSA: 201.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', '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,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 90758490) is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)c1cc(-c2cccc([N+](=O)[O-])c2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is KVMWLSXJFZCCKV-VSGRFQRGSA-N. The full InChI is InChI=1S/C28H26N2O9/c1-11(2)16-10-17(12-4-3-5-15(7-12)30(38)39)23(32)21-18(16)8-13-6-14-9-19(31)22(27(29)36)26(35)28(14,37)25(34)20(13)24(21)33/h3-5,7,10-11,13-14,32-33,35,37H,6,8-9H2,1-2H3,(H2,29,36)/t13-,14+,28+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 534.52 g/mol, XLogP of 3.12, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-(3-nitrophenyl)-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 90758490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).