(4S,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H34N4O9 — CID 57175058

About (4S,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57175058) has the molecular formula C27H34N4O9 and a molecular weight of 558.59 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 57175058
• Molecular Formula: C27H34N4O9
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.23
• IUPAC Name: (4S,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCN(CC(C)C)c1cc([N+](=O)[O-])c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C27H34N4O9/c1-6-30(10-11(2)3)15-9-16(31(39)40)21(32)18-13(15)7-12-8-14-20(29(4)5)23(34)19(26(28)37)25(36)27(14,38)24(35)17(12)22(18)33/h9,11-12,14,17,19-20,32,38H,6-8,10H2,1-5H3,(H2,28,37)/t12?,14?,17?,19?,20-,27-/m0/s1
• InChIKey: OGKSEDCNVHIKKK-RIWDQJDQSA-N
• XLogP: 0.26
• TPSA: 201.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57175058) is (4S,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCN(CC(C)C)c1cc([N+](=O)[O-])c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is OGKSEDCNVHIKKK-RIWDQJDQSA-N. The full InChI is InChI=1S/C27H34N4O9/c1-6-30(10-11(2)3)15-9-16(31(39)40)21(32)18-13(15)7-12-8-14-20(29(4)5)23(34)19(26(28)37)25(36)27(14,38)24(35)17(12)22(18)33/h9,11-12,14,17,19-20,32,38H,6-8,10H2,1-5H3,(H2,28,37)/t12?,14?,17?,19?,20-,27-/m0/s1.

What are the key properties of (4S,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 558.59 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-4-(dimethylamino)-7-[ethyl(2-methylpropyl)amino]-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57175058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).