(4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate

C22H22N2O7 — CID 51527838

IUPAC(4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([NH+](C)C)[C@@H]1C2
InChIInChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-26,29,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1
InChIKeyKTTKGQINVKPHLY-DOCRCCHOSA-N
MW426.43 g/mol
LogP-2.16
Rot. Bonds2

About (4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate

(4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate (PubChem CID 51527838) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is (4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate.

Molecular Properties

Compound Name(4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate
PubChem CID51527838
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name(4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([NH+](C)C)[C@@H]1C2
InChIInChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-26,29,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1
InChIKeyKTTKGQINVKPHLY-DOCRCCHOSA-N
XLogP-2.16
TPSA165.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 5-2.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate?
The IUPAC name of (4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate (CID 51527838) is (4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate.
What is the SMILES notation for (4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate?
The canonical SMILES for (4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate is Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([NH+](C)C)[C@@H]1C2.
What is the InChIKey of (4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate?
The InChIKey is KTTKGQINVKPHLY-DOCRCCHOSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-26,29,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1.
What are the key properties of (4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate?
(4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate has a molecular weight of 426.43 g/mol, XLogP of -2.16, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-10,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-1-olate is sourced from PubChem (CID 51527838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).