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

C29H40N4O7 — CID 56983308

About (4S,12aS)-9-amino-7-[butan-2-yl(2-methylpropyl)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-[butan-2-yl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 56983308) has the molecular formula C29H40N4O7 and a molecular weight of 556.66 g/mol. Its IUPAC name is (4S,12aS)-9-amino-7-[butan-2-yl(2-methylpropyl)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-[butan-2-yl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 56983308
• Molecular Formula: C29H40N4O7
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.29
• IUPAC Name: (4S,12aS)-9-amino-7-[butan-2-yl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCC(C)N(CC(C)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/C29H40N4O7/c1-7-13(4)33(11-12(2)3)18-10-17(30)23(34)20-15(18)8-14-9-16-22(32(5)6)25(36)21(28(31)39)27(38)29(16,40)26(37)19(14)24(20)35/h10,12-14,16,19,21-22,34,40H,7-9,11,30H2,1-6H3,(H2,31,39)/t13?,14?,16?,19?,21?,22-,29-/m0/s1
• InChIKey: QRWWVNOERUJGAA-LIDQGHBFSA-N
• XLogP: 0.71
• TPSA: 184.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	0.71
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-[butan-2-yl(2-methylpropyl)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-[butan-2-yl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 56983308) is (4S,12aS)-9-amino-7-[butan-2-yl(2-methylpropyl)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-[butan-2-yl(2-methylpropyl)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-[butan-2-yl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCC(C)N(CC(C)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-[butan-2-yl(2-methylpropyl)amino]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is QRWWVNOERUJGAA-LIDQGHBFSA-N. The full InChI is InChI=1S/C29H40N4O7/c1-7-13(4)33(11-12(2)3)18-10-17(30)23(34)20-15(18)8-14-9-16-22(32(5)6)25(36)21(28(31)39)27(38)29(16,40)26(37)19(14)24(20)35/h10,12-14,16,19,21-22,34,40H,7-9,11,30H2,1-6H3,(H2,31,39)/t13?,14?,16?,19?,21?,22-,29-/m0/s1.

What are the key properties of (4S,12aS)-9-amino-7-[butan-2-yl(2-methylpropyl)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-[butan-2-yl(2-methylpropyl)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 556.66 g/mol, XLogP of 0.71, 7 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-[butan-2-yl(2-methylpropyl)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 56983308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).