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

C22H24N2O9 — CID 122391248

IUPAC(4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-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)[C@@]3(O)C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C22H24N2O9/c1-20(31)8-5-4-6-10(25)12(8)16(27)22(33)11(20)7-9-14(24(2)3)15(26)13(18(23)29)17(28)21(9,32)19(22)30/h4-6,9,11,14,25,28,31-33H,7H2,1-3H3,(H2,23,29)/t9-,11+,14-,20+,21+,22-/m0/s1
InChIKeyWHSQPFARTNPSDO-BWOONYPSSA-N
MW460.44 g/mol
LogP-4.34
Rot. Bonds2

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

(4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate (PubChem CID 122391248) has the molecular formula C22H24N2O9 and a molecular weight of 460.44 g/mol. Its IUPAC name is (4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate.

Molecular Properties

Compound Name(4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate
PubChem CID122391248
Molecular FormulaC22H24N2O9
Molecular Weight460.44 g/mol
Exact Mass460.15
IUPAC Name(4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-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)[C@@]3(O)C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C22H24N2O9/c1-20(31)8-5-4-6-10(25)12(8)16(27)22(33)11(20)7-9-14(24(2)3)15(26)13(18(23)29)17(28)21(9,32)19(22)30/h4-6,9,11,14,25,28,31-33H,7H2,1-3H3,(H2,23,29)/t9-,11+,14-,20+,21+,22-/m0/s1
InChIKeyWHSQPFARTNPSDO-BWOONYPSSA-N
XLogP-4.34
TPSA202.72 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 5-4.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate?
The IUPAC name of (4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate (CID 122391248) is (4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate.
What is the SMILES notation for (4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate?
The canonical SMILES for (4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-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)[C@@]3(O)C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate?
The InChIKey is WHSQPFARTNPSDO-BWOONYPSSA-N. The full InChI is InChI=1S/C22H24N2O9/c1-20(31)8-5-4-6-10(25)12(8)16(27)22(33)11(20)7-9-14(24(2)3)15(26)13(18(23)29)17(28)21(9,32)19(22)30/h4-6,9,11,14,25,28,31-33H,7H2,1-3H3,(H2,23,29)/t9-,11+,14-,20+,21+,22-/m0/s1.
What are the key properties of (4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate?
(4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate has a molecular weight of 460.44 g/mol, XLogP of -4.34, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate is sourced from PubChem (CID 122391248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).