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

C29H40N4O8 — CID 91477838

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(methoxyamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91477838) has the molecular formula C29H40N4O8 and a molecular weight of 572.66 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(methoxyamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(methoxyamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91477838
• Molecular Formula: C29H40N4O8
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.28
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(methoxyamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CONCc1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C29H40N4O8/c1-28(2,3)12-31-10-15-7-14(11-32-41-6)16-8-13-9-17-21(33(4)5)24(36)20(27(30)39)26(38)29(17,40)25(37)18(13)23(35)19(16)22(15)34/h7,13,17-18,20-21,31-32,34,40H,8-12H2,1-6H3,(H2,30,39)/t13-,17-,18?,20?,21-,29-/m0/s1
• InChIKey: NHVFBIBHURHGIR-BMLGTWFBSA-N
• XLogP: -0.35
• TPSA: 188.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(methoxyamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91477838) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(methoxyamino)methyl]-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-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(methoxyamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(methoxyamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CONCc1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[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,4aS,5aR,12aS)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(methoxyamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is NHVFBIBHURHGIR-BMLGTWFBSA-N. The full InChI is InChI=1S/C29H40N4O8/c1-28(2,3)12-31-10-15-7-14(11-32-41-6)16-8-13-9-17-21(33(4)5)24(36)20(27(30)39)26(38)29(17,40)25(37)18(13)23(35)19(16)22(15)34/h7,13,17-18,20-21,31-32,34,40H,8-12H2,1-6H3,(H2,30,39)/t13-,17-,18?,20?,21-,29-/m0/s1.

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(methoxyamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 572.66 g/mol, XLogP of -0.35, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(methoxyamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91477838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).