[(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium

C23H27N2O8+ — CID 54726222

About [(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium

[(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium (PubChem CID 54726222) has the molecular formula C23H27N2O8+ and a molecular weight of 459.48 g/mol. Its IUPAC name is [(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium.

Molecular Properties

• Compound Name: [(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium
• PubChem CID: 54726222
• Molecular Formula: C23H27N2O8+
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.18
• IUPAC Name: [(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium
• SMILES: C[C@@]1(O)c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H]([N+](C)(C)C)C3CC21
• InChI: InChI=1S/C23H26N2O8/c1-22(32)9-6-5-7-12(26)13(9)17(27)14-10(22)8-11-16(25(2,3)4)18(28)15(21(24)31)20(30)23(11,33)19(14)29/h5-7,10-11,16,32-33H,8H2,1-4H3,(H4-,24,26,27,28,29,30,31)/p+1/t10?,11?,16-,22+,23-/m0/s1
• InChIKey: JZXUOYAWEUAJQT-FSEOWFAUSA-O
• XLogP: -0.23
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium?

The IUPAC name of [(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium (CID 54726222) is [(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium.

What is the SMILES notation for [(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium?

The canonical SMILES for [(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium is C[C@@]1(O)c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H]([N+](C)(C)C)C3CC21.

What is the InChIKey of [(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium?

The InChIKey is JZXUOYAWEUAJQT-FSEOWFAUSA-O. The full InChI is InChI=1S/C23H26N2O8/c1-22(32)9-6-5-7-12(26)13(9)17(27)14-10(22)8-11-16(25(2,3)4)18(28)15(21(24)31)20(30)23(11,33)19(14)29/h5-7,10-11,16,32-33H,8H2,1-4H3,(H4-,24,26,27,28,29,30,31)/p+1/t10?,11?,16-,22+,23-/m0/s1.

What are the key properties of [(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium?

[(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium has a molecular weight of 459.48 g/mol, XLogP of -0.23, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium is sourced from PubChem (CID 54726222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).