sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride

C30H32ClN2NaO12 — CID 54693030

About sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride

sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride (PubChem CID 54693030) has the molecular formula C30H32ClN2NaO12 and a molecular weight of 671.03 g/mol. Its IUPAC name is sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride.

Molecular Properties

• Compound Name: sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride
• PubChem CID: 54693030
• Molecular Formula: C30H32ClN2NaO12
• Molecular Weight: 671.03 g/mol
• Exact Mass: 670.15
• IUPAC Name: sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride
• SMILES: CC(=O)c1c([O-])oc(C)cc1=O.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]3C[C@@H]12.Cl.[Na+]
• InChI: InChI=1S/C22H24N2O8.C8H8O4.ClH.Na/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;1-4-3-6(10)7(5(2)9)8(11)12-4;;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);3,11H,1-2H3;1H;/q;;;+1/p-1/t9-,10-,15-,21-,22-;;;/m0.../s1
• InChIKey: MVDDHOYZLOPVIZ-UOEKFSODSA-M
• XLogP: -2.72
• TPSA: 251.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.03
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride?

The IUPAC name of sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride (CID 54693030) is sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride.

What is the SMILES notation for sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride?

The canonical SMILES for sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride is CC(=O)c1c([O-])oc(C)cc1=O.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]3C[C@@H]12.Cl.[Na+].

What is the InChIKey of sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride?

The InChIKey is MVDDHOYZLOPVIZ-UOEKFSODSA-M. The full InChI is InChI=1S/C22H24N2O8.C8H8O4.ClH.Na/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;1-4-3-6(10)7(5(2)9)8(11)12-4;;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);3,11H,1-2H3;1H;/q;;;+1/p-1/t9-,10-,15-,21-,22-;;;/m0.../s1.

What are the key properties of sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride?

sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride has a molecular weight of 671.03 g/mol, XLogP of -2.72, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(4S,4aS,5aS,6R,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-acetyl-6-methyl-4-oxopyran-2-olate;hydrochloride is sourced from PubChem (CID 54693030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).