dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate

C22H18K2O11 — CID 70637043

About dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate

dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate (PubChem CID 70637043) has the molecular formula C22H18K2O11 and a molecular weight of 536.57 g/mol. Its IUPAC name is dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate.

Molecular Properties

• Compound Name: dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate
• PubChem CID: 70637043
• Molecular Formula: C22H18K2O11
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.01
• IUPAC Name: dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O.O=C([O-])[O-].[K+].[K+]
• InChI: InChI=1S/C21H18O8.CH2O3.2K/c1-8(22)21(28)6-10-13(11(23)7-21)19(26)16-15(18(10)25)17(24)9-4-3-5-12(29-2)14(9)20(16)27;2-1(3)4;;/h3-5,11,23,25-26,28H,6-7H2,1-2H3;(H2,2,3,4);;/q;;2*+1/p-2/t11-,21-;;;/m0.../s1
• InChIKey: OASZOAIVWWSBAX-DAIDPDOPSA-L
• XLogP: -7.26
• TPSA: 204.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	-7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate?

The IUPAC name of dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate (CID 70637043) is dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate.

What is the SMILES notation for dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate?

The canonical SMILES for dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O.O=C([O-])[O-].[K+].[K+].

What is the InChIKey of dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate?

The InChIKey is OASZOAIVWWSBAX-DAIDPDOPSA-L. The full InChI is InChI=1S/C21H18O8.CH2O3.2K/c1-8(22)21(28)6-10-13(11(23)7-21)19(26)16-15(18(10)25)17(24)9-4-3-5-12(29-2)14(9)20(16)27;2-1(3)4;;/h3-5,11,23,25-26,28H,6-7H2,1-2H3;(H2,2,3,4);;/q;;2*+1/p-2/t11-,21-;;;/m0.../s1.

What are the key properties of dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate?

dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate has a molecular weight of 536.57 g/mol, XLogP of -7.26, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate is sourced from PubChem (CID 70637043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).