(4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane

C26H33N3O8 — CID 158535574

About (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane

(4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane (PubChem CID 158535574) has the molecular formula C26H33N3O8 and a molecular weight of 515.56 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
• PubChem CID: 158535574
• Molecular Formula: C26H33N3O8
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.23
• IUPAC Name: (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
• SMILES: C.CC(=O)c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C25H29N3O8.CH4/c1-9(29)11-8-14(27(2)3)12-6-10-7-13-18(28(4)5)21(32)17(24(26)35)23(34)25(13,36)22(33)15(10)20(31)16(12)19(11)30;/h8,10,13,18,30-31,34,36H,6-7H2,1-5H3,(H2,26,35);1H4/t10-,13-,18-,25-;/m0./s1
• InChIKey: DZGHGILBHNAOKP-HXTJTZPDSA-N
• XLogP: 0.87
• TPSA: 181.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?

The IUPAC name of (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane (CID 158535574) is (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane is C.CC(=O)c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?

The InChIKey is DZGHGILBHNAOKP-HXTJTZPDSA-N. The full InChI is InChI=1S/C25H29N3O8.CH4/c1-9(29)11-8-14(27(2)3)12-6-10-7-13-18(28(4)5)21(32)17(24(26)35)23(34)25(13,36)22(33)15(10)20(31)16(12)19(11)30;/h8,10,13,18,30-31,34,36H,6-7H2,1-5H3,(H2,26,35);1H4/t10-,13-,18-,25-;/m0./s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?

(4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane has a molecular weight of 515.56 g/mol, XLogP of 0.87, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane is sourced from PubChem (CID 158535574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).