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

C30H42N4O7 — CID 91422810

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

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl(methyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91422810) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl(methyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl(methyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91422810
• Molecular Formula: C30H42N4O7
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.31
• IUPAC Name: (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl(methyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(Cc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)CC(C)(C)C
• InChI: InChI=1S/C30H42N4O7/c1-29(2,3)13-34(8)12-15-11-18(32(4)5)16-9-14-10-17-22(33(6)7)25(37)21(28(31)40)27(39)30(17,41)26(38)19(14)24(36)20(16)23(15)35/h11,14,17,19,21-22,35,41H,9-10,12-13H2,1-8H3,(H2,31,40)/t14-,17-,19?,21?,22-,30-/m0/s1
• InChIKey: DCNCKMDZFCSXGJ-SCBBWZKDSA-N
• XLogP: 0.41
• TPSA: 161.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl(methyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91422810) is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl(methyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl(methyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(Cc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)CC(C)(C)C.

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

The InChIKey is DCNCKMDZFCSXGJ-SCBBWZKDSA-N. The full InChI is InChI=1S/C30H42N4O7/c1-29(2,3)13-34(8)12-15-11-18(32(4)5)16-9-14-10-17-22(33(6)7)25(37)21(28(31)40)27(39)30(17,41)26(38)19(14)24(36)20(16)23(15)35/h11,14,17,19,21-22,35,41H,9-10,12-13H2,1-8H3,(H2,31,40)/t14-,17-,19?,21?,22-,30-/m0/s1.

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

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl(methyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl(methyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91422810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).