dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate

C22H22Ca2N2O9+2 — CID 54724349

About dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate

dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate (PubChem CID 54724349) has the molecular formula C22H22Ca2N2O9+2 and a molecular weight of 538.58 g/mol. Its IUPAC name is dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate.

Molecular Properties

• Compound Name: dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate
• PubChem CID: 54724349
• Molecular Formula: C22H22Ca2N2O9+2
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.06
• IUPAC Name: dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca+2].[Ca+2]
• InChI: InChI=1S/C22H24N2O9.2Ca/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);;/q;2*+2/p-2/t12-,13-,14+,17+,21-,22+;;/m1../s1
• InChIKey: JEPVXVDJJDAMIP-JEKSYDDFSA-L
• XLogP: -4.56
• TPSA: 207.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	-4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate?

The IUPAC name of dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate (CID 54724349) is dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate.

What is the SMILES notation for dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate?

The canonical SMILES for dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate is CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca+2].[Ca+2].

What is the InChIKey of dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate?

The InChIKey is JEPVXVDJJDAMIP-JEKSYDDFSA-L. The full InChI is InChI=1S/C22H24N2O9.2Ca/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);;/q;2*+2/p-2/t12-,13-,14+,17+,21-,22+;;/m1../s1.

What are the key properties of dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate?

dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate has a molecular weight of 538.58 g/mol, XLogP of -4.56, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate is sourced from PubChem (CID 54724349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).