9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H38N2O8 — CID 123742486

About 9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123742486) has the molecular formula C29H38N2O8 and a molecular weight of 542.63 g/mol. Its IUPAC name is 9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123742486
• Molecular Formula: C29H38N2O8
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.26
• IUPAC Name: 9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCCc1cc(C(C)(C)C)c(O)c2c1C(C)C1C(C2=O)C(=O)C2(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C2C1O
• InChI: InChI=1S/C29H38N2O8/c1-8-9-12-10-13(28(3,4)5)21(32)16-14(12)11(2)15-17(22(16)33)25(36)29(39)19(23(15)34)20(31(6)7)24(35)18(26(29)37)27(30)38/h10-11,15,17-20,23,32,34,39H,8-9H2,1-7H3,(H2,30,38)
• InChIKey: NFWPGCLHOSPYQL-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 175.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	0.65
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 9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123742486) is 9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCc1cc(C(C)(C)C)c(O)c2c1C(C)C1C(C2=O)C(=O)C2(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C2C1O.

What is the InChIKey of 9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is NFWPGCLHOSPYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O8/c1-8-9-12-10-13(28(3,4)5)21(32)16-14(12)11(2)15-17(22(16)33)25(36)29(39)19(23(15)34)20(31(6)7)24(35)18(26(29)37)27(30)38/h10-11,15,17-20,23,32,34,39H,8-9H2,1-7H3,(H2,30,38).

What are the key properties of 9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123742486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).