(5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde

C25H28N2O8 — CID 59518778

About (5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde

(5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde (PubChem CID 59518778) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is (5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde.

Molecular Properties

• Compound Name: (5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde
• PubChem CID: 59518778
• Molecular Formula: C25H28N2O8
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.18
• IUPAC Name: (5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde
• SMILES: CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(C=O)cc(N(C)C)c4C[C@H]3C[C@H]2C(N(C)C)C1=O
• InChI: InChI=1S/C25H28N2O8/c1-10(29)16-22(32)19(27(4)5)14-7-11-6-13-15(26(2)3)8-12(9-28)20(30)18(13)21(31)17(11)24(34)25(14,35)23(16)33/h8-9,11,14,19,30-31,33,35H,6-7H2,1-5H3/t11-,14-,19?,25+/m0/s1
• InChIKey: MVXLCDFPFBDBQV-LVOQGNEBSA-N
• XLogP: 0.95
• TPSA: 155.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde?

The IUPAC name of (5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde (CID 59518778) is (5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde.

What is the SMILES notation for (5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde?

The canonical SMILES for (5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(C=O)cc(N(C)C)c4C[C@H]3C[C@H]2C(N(C)C)C1=O.

What is the InChIKey of (5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde?

The InChIKey is MVXLCDFPFBDBQV-LVOQGNEBSA-N. The full InChI is InChI=1S/C25H28N2O8/c1-10(29)16-22(32)19(27(4)5)14-7-11-6-13-15(26(2)3)8-12(9-28)20(30)18(13)21(31)17(11)24(34)25(14,35)23(16)33/h8-9,11,14,19,30-31,33,35H,6-7H2,1-5H3/t11-,14-,19?,25+/m0/s1.

What are the key properties of (5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde?

(5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde has a molecular weight of 484.51 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6aS,10aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carbaldehyde is sourced from PubChem (CID 59518778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).