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

C29H38N4O8 — CID 136654322

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

(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(Z)-methoxyiminomethyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 136654322) has the molecular formula C29H38N4O8 and a molecular weight of 570.64 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(Z)-methoxyiminomethyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(Z)-methoxyiminomethyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 136654322
• Molecular Formula: C29H38N4O8
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.27
• IUPAC Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(Z)-methoxyiminomethyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CO/N=C\c1cc(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/C29H38N4O8/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/h7,11,13,17-18,20-21,31,34,40H,8-10,12H2,1-6H3,(H2,30,39)/b32-11-/t13-,17-,18?,20?,21-,29-/m1/s1
• InChIKey: LHEFRYLIKNIKCR-LANMKNHHSA-N
• XLogP: -0.02
• TPSA: 188.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	4
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(Z)-methoxyiminomethyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 136654322) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(Z)-methoxyiminomethyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(Z)-methoxyiminomethyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CO/N=C\c1cc(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 (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(Z)-methoxyiminomethyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is LHEFRYLIKNIKCR-LANMKNHHSA-N. The full InChI is InChI=1S/C29H38N4O8/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/h7,11,13,17-18,20-21,31,34,40H,8-10,12H2,1-6H3,(H2,30,39)/b32-11-/t13-,17-,18?,20?,21-,29-/m1/s1.

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

(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(Z)-methoxyiminomethyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 570.64 g/mol, XLogP of -0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(Z)-methoxyiminomethyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 136654322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).