3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide

C21H24N2O9 — CID 59109066

IUPAC3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide
SMILESCNC1C(O)C(C(N)=O)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3C(O)C12
InChIInChI=1S/C21H24N2O9/c1-20(31)6-4-3-5-7(24)8(6)14(25)9-11(20)16(27)12-13(23-2)15(26)10(19(22)30)18(29)21(12,32)17(9)28/h3-5,10-13,15-16,23-27,31-32H,1-2H3,(H2,22,30)
InChIKeyOSHYQBAXIFYUEC-UHFFFAOYSA-N
MW448.43 g/mol
LogP-2.58
Rot. Bonds2

About 3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide

3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide (PubChem CID 59109066) has the molecular formula C21H24N2O9 and a molecular weight of 448.43 g/mol. Its IUPAC name is 3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide
PubChem CID59109066
Molecular FormulaC21H24N2O9
Molecular Weight448.43 g/mol
Exact Mass448.15
IUPAC Name3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide
SMILESCNC1C(O)C(C(N)=O)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3C(O)C12
InChIInChI=1S/C21H24N2O9/c1-20(31)6-4-3-5-7(24)8(6)14(25)9-11(20)16(27)12-13(23-2)15(26)10(19(22)30)18(29)21(12,32)17(9)28/h3-5,10-13,15-16,23-27,31-32H,1-2H3,(H2,22,30)
InChIKeyOSHYQBAXIFYUEC-UHFFFAOYSA-N
XLogP-2.58
TPSA210.64 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 5-2.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aR,5S,5aR,6S,12aR)-1,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 101229446
3,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide
CID 59109061
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 170924184
(4R)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 155901390
calcium (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 77014435
[(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium
CID 54712927
(5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54741844
(4aR,5S,5aS,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 157428286
(4R,4aR,5R,5aR,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate
CID 135391175
CID 171040264
CID 171040264
(4S,5S,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate
CID 134081363
calcium bis((4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate)
CID 76966816

Frequently Asked Questions

What is the IUPAC name of 3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide?
The IUPAC name of 3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide (CID 59109066) is 3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide is CNC1C(O)C(C(N)=O)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3C(O)C12.
What is the InChIKey of 3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide?
The InChIKey is OSHYQBAXIFYUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O9/c1-20(31)6-4-3-5-7(24)8(6)14(25)9-11(20)16(27)12-13(23-2)15(26)10(19(22)30)18(29)21(12,32)17(9)28/h3-5,10-13,15-16,23-27,31-32H,1-2H3,(H2,22,30).
What are the key properties of 3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide?
3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide has a molecular weight of 448.43 g/mol, XLogP of -2.58, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 59109066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).