[(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate

C26H28N2O10 — CID 59603260

About [(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate

[(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate (PubChem CID 59603260) has the molecular formula C26H28N2O10 and a molecular weight of 528.51 g/mol. Its IUPAC name is [(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate.

Molecular Properties

• Compound Name: [(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate
• PubChem CID: 59603260
• Molecular Formula: C26H28N2O10
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.17
• IUPAC Name: [(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H]2C(=C(O)c3c(ccc(C(C)=O)c3O)[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]12
• InChI: InChI=1S/C26H28N2O10/c1-8-11-6-7-12(9(2)29)19(31)14(11)20(32)15-13(8)22(38-10(3)30)17-18(28(4)5)21(33)16(25(27)36)24(35)26(17,37)23(15)34/h6-8,13,17-18,22,31-32,35,37H,1-5H3,(H2,27,36)/t8-,13+,17+,18-,22-,26-/m0/s1
• InChIKey: WWHBQGMVTZIXBT-NNUKFXCWSA-N
• XLogP: 0.27
• TPSA: 204.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate?

The IUPAC name of [(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate (CID 59603260) is [(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate.

What is the SMILES notation for [(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate?

The canonical SMILES for [(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate is CC(=O)O[C@H]1[C@H]2C(=C(O)c3c(ccc(C(C)=O)c3O)[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]12.

What is the InChIKey of [(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate?

The InChIKey is WWHBQGMVTZIXBT-NNUKFXCWSA-N. The full InChI is InChI=1S/C26H28N2O10/c1-8-11-6-7-12(9(2)29)19(31)14(11)20(32)15-13(8)22(38-10(3)30)17-18(28(4)5)21(33)16(25(27)36)24(35)26(17,37)23(15)34/h6-8,13,17-18,22,31-32,35,37H,1-5H3,(H2,27,36)/t8-,13+,17+,18-,22-,26-/m0/s1.

What are the key properties of [(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate?

[(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate has a molecular weight of 528.51 g/mol, XLogP of 0.27, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,4aR,5S,5aR,6R,12aR)-9-acetyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate is sourced from PubChem (CID 59603260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).