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

C26H34N4O7 — CID 57323479

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

(4S,12aS)-9-amino-7-[butyl(methyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57323479) has the molecular formula C26H34N4O7 and a molecular weight of 514.58 g/mol. Its IUPAC name is (4S,12aS)-9-amino-7-[butyl(methyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-9-amino-7-[butyl(methyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 57323479
• Molecular Formula: C26H34N4O7
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.24
• IUPAC Name: (4S,12aS)-9-amino-7-[butyl(methyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCCCN(C)c1cc(N)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/C26H34N4O7/c1-5-6-7-30(4)15-10-14(27)20(31)17-12(15)8-11-9-13-19(29(2)3)22(33)18(25(28)36)24(35)26(13,37)23(34)16(11)21(17)32/h10-11,13,16,18-19,31,37H,5-9,27H2,1-4H3,(H2,28,36)/t11?,13?,16?,18?,19-,26-/m0/s1
• InChIKey: YZTSIPAKJHASEI-LIOHZBAKSA-N
• XLogP: -0.31
• TPSA: 184.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-9-amino-7-[butyl(methyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-9-amino-7-[butyl(methyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57323479) is (4S,12aS)-9-amino-7-[butyl(methyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4S,12aS)-9-amino-7-[butyl(methyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCCN(C)c1cc(N)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)-9-amino-7-[butyl(methyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is YZTSIPAKJHASEI-LIOHZBAKSA-N. The full InChI is InChI=1S/C26H34N4O7/c1-5-6-7-30(4)15-10-14(27)20(31)17-12(15)8-11-9-13-19(29(2)3)22(33)18(25(28)36)24(35)26(13,37)23(34)16(11)21(17)32/h10-11,13,16,18-19,31,37H,5-9,27H2,1-4H3,(H2,28,36)/t11?,13?,16?,18?,19-,26-/m0/s1.

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

(4S,12aS)-9-amino-7-[butyl(methyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 514.58 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-9-amino-7-[butyl(methyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57323479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).