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

C29H38N4O9 — CID 57157521

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

(4S,12aS)-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57157521) has the molecular formula C29H38N4O9 and a molecular weight of 586.64 g/mol. Its IUPAC name is (4S,12aS)-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-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)-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 57157521
• Molecular Formula: C29H38N4O9
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.26
• IUPAC Name: (4S,12aS)-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCCCN(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/C29H38N4O9/c1-6-7-8-32(12-13(2)3)17-11-18(33(41)42)23(34)20-15(17)9-14-10-16-22(31(4)5)25(36)21(28(30)39)27(38)29(16,40)26(37)19(14)24(20)35/h11,13-14,16,19,21-22,34,40H,6-10,12H2,1-5H3,(H2,30,39)/t14?,16?,19?,21?,22-,29-/m0/s1
• InChIKey: NXDGLKWBKOPCSO-NPHIZKLWSA-N
• XLogP: 1.04
• TPSA: 201.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	1.04
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)-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-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)-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57157521) is (4S,12aS)-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-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)-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-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)-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCCN(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)-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is NXDGLKWBKOPCSO-NPHIZKLWSA-N. The full InChI is InChI=1S/C29H38N4O9/c1-6-7-8-32(12-13(2)3)17-11-18(33(41)42)23(34)20-15(17)9-14-10-16-22(31(4)5)25(36)21(28(30)39)27(38)29(16,40)26(37)19(14)24(20)35/h11,13-14,16,19,21-22,34,40H,6-10,12H2,1-5H3,(H2,30,39)/t14?,16?,19?,21?,22-,29-/m0/s1.

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

(4S,12aS)-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 586.64 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57157521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).