(4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate

C22H24N2O8 — CID 51580080

IUPAC(4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate
SMILESC[NH+](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
InChIInChI=1S/C22H24N2O8/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/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
InChIKeyNWXMGUDVXFXRIG-WESIUVDSSA-N
MW444.44 g/mol
LogP-2.99
Rot. Bonds2

About (4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate

(4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate (PubChem CID 51580080) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is (4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate.

Molecular Properties

Compound Name(4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate
PubChem CID51580080
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Name(4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate
SMILESC[NH+](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
InChIInChI=1S/C22H24N2O8/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/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
InChIKeyNWXMGUDVXFXRIG-WESIUVDSSA-N
XLogP-2.99
TPSA185.65 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 5-2.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate?
The IUPAC name of (4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate (CID 51580080) is (4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate.
What is the SMILES notation for (4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate?
The canonical SMILES for (4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate is C[NH+](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.
What is the InChIKey of (4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate?
The InChIKey is NWXMGUDVXFXRIG-WESIUVDSSA-N. The full InChI is InChI=1S/C22H24N2O8/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/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1.
What are the key properties of (4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate?
(4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate has a molecular weight of 444.44 g/mol, XLogP of -2.99, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate is sourced from PubChem (CID 51580080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).