(4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C32H38N2O8 — CID 91243986

About (4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91243986) has the molecular formula C32H38N2O8 and a molecular weight of 578.66 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91243986
• Molecular Formula: C32H38N2O8
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.26
• IUPAC Name: (4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C[C@@H]1c2ccc(C3C4CC5CC(C4)CC3C5)c(O)c2C(=O)C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21
• InChI: InChI=1S/C32H38N2O8/c1-11-16-4-5-17(19-14-7-12-6-13(9-14)10-15(19)8-12)25(35)20(16)26(36)21-18(11)27(37)23-24(34(2)3)28(38)22(31(33)41)30(40)32(23,42)29(21)39/h4-5,11-15,18-19,21-24,27,35,37,42H,6-10H2,1-3H3,(H2,33,41)/t11-,12?,13?,14?,15?,18+,19?,21?,22?,23+,24-,27-,32-/m1/s1
• InChIKey: VSYHSOSSVDDLFO-JPBDRDQNSA-N
• XLogP: 0.94
• TPSA: 175.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91243986) is (4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@@H]1c2ccc(C3C4CC5CC(C4)CC3C5)c(O)c2C(=O)C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21.

What is the InChIKey of (4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is VSYHSOSSVDDLFO-JPBDRDQNSA-N. The full InChI is InChI=1S/C32H38N2O8/c1-11-16-4-5-17(19-14-7-12-6-13(9-14)10-15(19)8-12)25(35)20(16)26(36)21-18(11)27(37)23-24(34(2)3)28(38)22(31(33)41)30(40)32(23,42)29(21)39/h4-5,11-15,18-19,21-24,27,35,37,42H,6-10H2,1-3H3,(H2,33,41)/t11-,12?,13?,14?,15?,18+,19?,21?,22?,23+,24-,27-,32-/m1/s1.

What are the key properties of (4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 578.66 g/mol, XLogP of 0.94, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5R,5aS,6S,12aR)-9-(2-adamantyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91243986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).