(4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride

C20H19ClN2O9 — CID 71315626

About (4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride

(4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride (PubChem CID 71315626) has the molecular formula C20H19ClN2O9 and a molecular weight of 466.83 g/mol. Its IUPAC name is (4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride
• PubChem CID: 71315626
• Molecular Formula: C20H19ClN2O9
• Molecular Weight: 466.83 g/mol
• Exact Mass: 466.08
• IUPAC Name: (4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride
• SMILES: C[C@@]1(O)c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)/C(=N\O)[C@@H]3C[C@@H]21.Cl
• InChI: InChI=1S/C20H18N2O9.ClH/c1-19(29)6-3-2-4-9(23)10(6)14(24)11-7(19)5-8-13(22-31)15(25)12(18(21)28)17(27)20(8,30)16(11)26;/h2-4,7-8,23-25,29-31H,5H2,1H3,(H2,21,28);1H/b22-13-;/t7-,8-,19+,20-;/m0./s1
• InChIKey: QCYCRJUYHBFEEG-WIAULQMCSA-N
• XLogP: -0.05
• TPSA: 210.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.83
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride?

The IUPAC name of (4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride (CID 71315626) is (4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride.

What is the SMILES notation for (4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride?

The canonical SMILES for (4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride is C[C@@]1(O)c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)/C(=N\O)[C@@H]3C[C@@H]21.Cl.

What is the InChIKey of (4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride?

The InChIKey is QCYCRJUYHBFEEG-WIAULQMCSA-N. The full InChI is InChI=1S/C20H18N2O9.ClH/c1-19(29)6-3-2-4-9(23)10(6)14(24)11-7(19)5-8-13(22-31)15(25)12(18(21)28)17(27)20(8,30)16(11)26;/h2-4,7-8,23-25,29-31H,5H2,1H3,(H2,21,28);1H/b22-13-;/t7-,8-,19+,20-;/m0./s1.

What are the key properties of (4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride?

(4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride has a molecular weight of 466.83 g/mol, XLogP of -0.05, 1 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,4aS,5aS,6S,12aS)-3,6,10,11,12a-pentahydroxy-4-hydroxyimino-6-methyl-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 71315626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).