[4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride

C25H30ClN2O9- — CID 163752685

About [4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride

[4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride (PubChem CID 163752685) has the molecular formula C25H30ClN2O9- and a molecular weight of 537.97 g/mol. Its IUPAC name is [4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride.

Molecular Properties

• Compound Name: [4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride
• PubChem CID: 163752685
• Molecular Formula: C25H30ClN2O9-
• Molecular Weight: 537.97 g/mol
• Exact Mass: 537.16
• IUPAC Name: [4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride
• SMILES: CC(C)(CCC[NH2+][O-])c1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]1C2.[Cl-]
• InChI: InChI=1S/C25H30N2O9.ClH/c1-24(2,6-3-7-27-36)12-5-4-10-8-11-16(20(31)15(10)19(12)30)21(32)25(35)13(18(11)29)9-14(28)17(22(25)33)23(26)34;/h4-5,11,13,18,29-31,33,35H,3,6-9,27H2,1-2H3,(H2,26,34);1H/p-1/t11-,13-,18+,25+;/m1./s1
• InChIKey: HJYSNXUOSRJTFQ-JNBWGTGGSA-M
• XLogP: -3.48
• TPSA: 218.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.97
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride?

The IUPAC name of [4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride (CID 163752685) is [4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride.

What is the SMILES notation for [4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride?

The canonical SMILES for [4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride is CC(C)(CCC[NH2+][O-])c1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]1C2.[Cl-].

What is the InChIKey of [4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride?

The InChIKey is HJYSNXUOSRJTFQ-JNBWGTGGSA-M. The full InChI is InChI=1S/C25H30N2O9.ClH/c1-24(2,6-3-7-27-36)12-5-4-10-8-11-16(20(31)15(10)19(12)30)21(32)25(35)13(18(11)29)9-14(28)17(22(25)33)23(26)34;/h4-5,11,13,18,29-31,33,35H,3,6-9,27H2,1-2H3,(H2,26,34);1H/p-1/t11-,13-,18+,25+;/m1./s1.

What are the key properties of [4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride?

[4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride has a molecular weight of 537.97 g/mol, XLogP of -3.48, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl]-oxidoazanium chloride is sourced from PubChem (CID 163752685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).