(4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C35H44N2O8 — CID 90857461

About (4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90857461) has the molecular formula C35H44N2O8 and a molecular weight of 620.74 g/mol. Its IUPAC name is (4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 90857461
• Molecular Formula: C35H44N2O8
• Molecular Weight: 620.74 g/mol
• Exact Mass: 620.31
• IUPAC Name: (4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: COc1ccc(CCCC(C)(C)C)cc1-c1ccc(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C35H44N2O8/c1-34(2,3)13-7-8-17-9-12-24(45-6)20(14-17)19-10-11-23(38)26-21(19)15-18-16-22-28(37(4)5)30(40)27(33(36)43)32(42)35(22,44)31(41)25(18)29(26)39/h9-12,14,18,22,25,27-28,30,38,40,44H,7-8,13,15-16H2,1-6H3,(H2,36,43)/t18-,22-,25?,27?,28?,30?,35-/m1/s1
• InChIKey: DPABMMCFYLSIAA-RHNILMMQSA-N
• XLogP: 2.70
• TPSA: 167.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.74
LogP ≤ 5	2.70
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 (4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90857461) is (4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is COc1ccc(CCCC(C)(C)C)cc1-c1ccc(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is DPABMMCFYLSIAA-RHNILMMQSA-N. The full InChI is InChI=1S/C35H44N2O8/c1-34(2,3)13-7-8-17-9-12-24(45-6)20(14-17)19-10-11-23(38)26-21(19)15-18-16-22-28(37(4)5)30(40)27(33(36)43)32(42)35(22,44)31(41)25(18)29(26)39/h9-12,14,18,22,25,27-28,30,38,40,44H,7-8,13,15-16H2,1-6H3,(H2,36,43)/t18-,22-,25?,27?,28?,30?,35-/m1/s1.

What are the key properties of (4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 620.74 g/mol, XLogP of 2.70, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aR)-4-(dimethylamino)-7-[5-(4,4-dimethylpentyl)-2-methoxyphenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90857461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).