(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H28N4O9 — CID 10209879

About (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10209879) has the molecular formula C28H28N4O9 and a molecular weight of 564.55 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 10209879
• Molecular Formula: C28H28N4O9
• Molecular Weight: 564.55 g/mol
• Exact Mass: 564.19
• IUPAC Name: (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-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(O)c(CN)cc(-c5cccc([N+](=O)[O-])c5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C28H28N4O9/c1-31(2)21-17-9-12-7-16-15(11-4-3-5-14(6-11)32(40)41)8-13(10-29)22(33)19(16)23(34)18(12)25(36)28(17,39)26(37)20(24(21)35)27(30)38/h3-6,8,12,17-18,20-21,33,39H,7,9-10,29H2,1-2H3,(H2,30,38)/t12-,17-,18?,20?,21-,28-/m0/s1
• InChIKey: HUGNZFRETGNQOY-QZPZFYOKSA-N
• XLogP: -0.10
• TPSA: 224.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10209879) is (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-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(O)c(CN)cc(-c5cccc([N+](=O)[O-])c5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is HUGNZFRETGNQOY-QZPZFYOKSA-N. The full InChI is InChI=1S/C28H28N4O9/c1-31(2)21-17-9-12-7-16-15(11-4-3-5-14(6-11)32(40)41)8-13(10-29)22(33)19(16)23(34)18(12)25(36)28(17,39)26(37)20(24(21)35)27(30)38/h3-6,8,12,17-18,20-21,33,39H,7,9-10,29H2,1-2H3,(H2,30,38)/t12-,17-,18?,20?,21-,28-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 564.55 g/mol, XLogP of -0.10, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10209879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).