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

C28H36N4O9 — CID 57020507

About (4S,12aS)-7-[butyl(propan-2-yl)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(propan-2-yl)amino]-4-(dimethylamino)-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57020507) has the molecular formula C28H36N4O9 and a molecular weight of 572.62 g/mol. Its IUPAC name is (4S,12aS)-7-[butyl(propan-2-yl)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(propan-2-yl)amino]-4-(dimethylamino)-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 57020507
• Molecular Formula: C28H36N4O9
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.25
• IUPAC Name: (4S,12aS)-7-[butyl(propan-2-yl)amino]-4-(dimethylamino)-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCCCN(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)C(C)C
• InChI: InChI=1S/C28H36N4O9/c1-6-7-8-31(12(2)3)16-11-17(32(40)41)22(33)19-14(16)9-13-10-15-21(30(4)5)24(35)20(27(29)38)26(37)28(15,39)25(36)18(13)23(19)34/h11-13,15,18,20-21,33,39H,6-10H2,1-5H3,(H2,29,38)/t13?,15?,18?,20?,21-,28-/m0/s1
• InChIKey: NEHDSWQACATMMK-UIVUVGQBSA-N
• XLogP: 0.79
• TPSA: 201.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	0.79
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(propan-2-yl)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(propan-2-yl)amino]-4-(dimethylamino)-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57020507) is (4S,12aS)-7-[butyl(propan-2-yl)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(propan-2-yl)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(propan-2-yl)amino]-4-(dimethylamino)-10,12a-dihydroxy-9-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCCN(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)C(C)C.

What is the InChIKey of (4S,12aS)-7-[butyl(propan-2-yl)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 NEHDSWQACATMMK-UIVUVGQBSA-N. The full InChI is InChI=1S/C28H36N4O9/c1-6-7-8-31(12(2)3)16-11-17(32(40)41)22(33)19-14(16)9-13-10-15-21(30(4)5)24(35)20(27(29)38)26(37)28(15,39)25(36)18(13)23(19)34/h11-13,15,18,20-21,33,39H,6-10H2,1-5H3,(H2,29,38)/t13?,15?,18?,20?,21-,28-/m0/s1.

What are the key properties of (4S,12aS)-7-[butyl(propan-2-yl)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(propan-2-yl)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 572.62 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-7-[butyl(propan-2-yl)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 57020507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).