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

C22H24N2O10 — CID 138911162

IUPAC(4S,4aR,5R,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11a,12a-pentahydroxy-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]3[C@H](O)[C@@H]12
InChIInChI=1S/C22H24N2O10/c1-20(32)7-5-4-6-8(25)9(7)16(28)22(34)15(20)14(27)11-12(24(2)3)13(26)10(18(23)30)17(29)21(11,33)19(22)31/h4-6,11-12,14-15,25,27,29,32-34H,1-3H3,(H2,23,30)/t11-,12+,14-,15-,20-,21-,22+/m1/s1
InChIKeyBWPAUHFEZFTASB-LUVPITIUSA-N
MW476.44 g/mol
LogP-5.37
Rot. Bonds2

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

(4S,4aR,5R,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11a,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate (PubChem CID 138911162) has the molecular formula C22H24N2O10 and a molecular weight of 476.44 g/mol. Its IUPAC name is (4S,4aR,5R,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11a,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate.

Molecular Properties

Compound Name(4S,4aR,5R,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11a,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate
PubChem CID138911162
Molecular FormulaC22H24N2O10
Molecular Weight476.44 g/mol
Exact Mass476.14
IUPAC Name(4S,4aR,5R,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11a,12a-pentahydroxy-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]3[C@H](O)[C@@H]12
InChIInChI=1S/C22H24N2O10/c1-20(32)7-5-4-6-8(25)9(7)16(28)22(34)15(20)14(27)11-12(24(2)3)13(26)10(18(23)30)17(29)21(11,33)19(22)31/h4-6,11-12,14-15,25,27,29,32-34H,1-3H3,(H2,23,30)/t11-,12+,14-,15-,20-,21-,22+/m1/s1
InChIKeyBWPAUHFEZFTASB-LUVPITIUSA-N
XLogP-5.37
TPSA222.95 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 5-5.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5R,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11a,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate?
The IUPAC name of (4S,4aR,5R,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11a,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate (CID 138911162) is (4S,4aR,5R,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11a,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate.
What is the SMILES notation for (4S,4aR,5R,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11a,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate?
The canonical SMILES for (4S,4aR,5R,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11a,12a-pentahydroxy-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]3[C@H](O)[C@@H]12.
What is the InChIKey of (4S,4aR,5R,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11a,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate?
The InChIKey is BWPAUHFEZFTASB-LUVPITIUSA-N. The full InChI is InChI=1S/C22H24N2O10/c1-20(32)7-5-4-6-8(25)9(7)16(28)22(34)15(20)14(27)11-12(24(2)3)13(26)10(18(23)30)17(29)21(11,33)19(22)31/h4-6,11-12,14-15,25,27,29,32-34H,1-3H3,(H2,23,30)/t11-,12+,14-,15-,20-,21-,22+/m1/s1.
What are the key properties of (4S,4aR,5R,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11a,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate?
(4S,4aR,5R,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11a,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate has a molecular weight of 476.44 g/mol, XLogP of -5.37, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5R,5aR,6S,11aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11a,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate is sourced from PubChem (CID 138911162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).