(6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid

C25H27NO10 — CID 91150278

About (6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid

(6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid (PubChem CID 91150278) has the molecular formula C25H27NO10 and a molecular weight of 501.49 g/mol. Its IUPAC name is (6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid.

Molecular Properties

• Compound Name: (6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid
• PubChem CID: 91150278
• Molecular Formula: C25H27NO10
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.16
• IUPAC Name: (6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid
• SMILES: C[C@H]1c2c(C(=O)O)cc(C(C)(C)C)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C25H27NO10/c1-7-12-8(23(34)35)5-9(24(2,3)4)17(28)15(12)19(30)16-13(7)18(29)10-6-11(27)14(22(26)33)20(31)25(10,36)21(16)32/h5,7,10,13-14,16,18,28-29,36H,6H2,1-4H3,(H2,26,33)(H,34,35)/t7-,10+,13+,14?,16?,18+,25+/m0/s1
• InChIKey: IJRFHQQSTBCVEA-BHRGMDDVSA-N
• XLogP: -0.15
• TPSA: 209.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	5
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 (6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid?

The IUPAC name of (6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid (CID 91150278) is (6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid.

What is the SMILES notation for (6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid?

The canonical SMILES for (6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid is C[C@H]1c2c(C(=O)O)cc(C(C)(C)C)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.

What is the InChIKey of (6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid?

The InChIKey is IJRFHQQSTBCVEA-BHRGMDDVSA-N. The full InChI is InChI=1S/C25H27NO10/c1-7-12-8(23(34)35)5-9(24(2,3)4)17(28)15(12)19(30)16-13(7)18(29)10-6-11(27)14(22(26)33)20(31)25(10,36)21(16)32/h5,7,10,13-14,16,18,28-29,36H,6H2,1-4H3,(H2,26,33)(H,34,35)/t7-,10+,13+,14?,16?,18+,25+/m0/s1.

What are the key properties of (6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid?

(6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid has a molecular weight of 501.49 g/mol, XLogP of -0.15, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid is sourced from PubChem (CID 91150278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).